REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o78_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPGSSRRKWN KTGHAVRAIG RLSSLENVYI MADKQKNGIK ANFKIRHNVE DATA SEQUENCE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS FQSVLSKDPN EKRDHMVLLE DATA SEQUENCE FVTAAGITLG MXXXXXXXXX XXXXXSKGEE LFTGVVPILV ELDGDVNGHK DATA SEQUENCE FSVSGEGEGD ATYGKLTLKL ICTTGKLPVP WPTLVTTLXX XLKCFARYPD DATA SEQUENCE HMKQHDFFKS AMPEGYVQER TIFFKDDGNY KTRAEVKFEG DTLVNRIELK DATA SEQUENCE GIGFKEDGNI LGHKLEYNTR DQLTEEQIAE FKEAFSLFDK DGDGTITTKE DATA SEQUENCE LGTVMRSLGQ NPTEAELQDM INEVDADGNG TIDFPEFLTM MARKMKDTDS DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 P HA 0.351 nan 4.420 nan 0.000 0.271 2 P C 1.215 178.517 177.300 0.004 0.000 1.238 2 P CA 1.587 64.686 63.100 -0.001 0.000 0.794 2 P CB 0.274 31.975 31.700 0.001 0.000 0.959 3 G N -1.295 107.508 108.800 0.005 0.000 2.179 3 G HA2 -0.165 3.795 3.960 0.000 0.000 0.260 3 G HA3 -0.165 3.795 3.960 0.000 0.000 0.260 3 G C 0.178 175.085 174.900 0.010 0.000 0.977 3 G CA 0.714 45.818 45.100 0.008 0.000 0.641 3 G HN 1.113 nan 8.290 nan 0.000 0.533 4 S N -2.500 113.207 115.700 0.010 0.000 3.061 4 S HA 0.158 4.628 4.470 0.000 0.000 0.677 4 S C 0.121 174.735 174.600 0.024 0.000 0.814 4 S CA 0.774 58.983 58.200 0.015 0.000 1.374 4 S CB -0.919 62.290 63.200 0.015 0.000 1.099 4 S HN 1.916 nan 8.310 nan 0.000 0.301 5 S N 2.586 118.303 115.700 0.029 0.000 3.298 5 S HA 0.285 4.756 4.470 0.000 0.000 0.389 5 S C 0.438 175.082 174.600 0.073 0.000 1.186 5 S CA 1.767 59.996 58.200 0.048 0.000 1.034 5 S CB -0.680 62.547 63.200 0.046 0.000 0.735 5 S HN 1.020 nan 8.310 nan 0.000 0.510 6 R N 2.643 123.213 120.500 0.117 0.000 4.241 6 R HA -0.179 4.161 4.340 0.000 0.000 0.195 6 R C 0.314 176.694 176.300 0.134 0.000 0.241 6 R CA 0.460 56.674 56.100 0.190 0.000 0.749 6 R CB -0.850 29.524 30.300 0.124 0.000 1.161 6 R HN 0.795 nan 8.270 nan 0.000 0.474 7 R N -1.866 118.715 120.500 0.135 0.000 3.961 7 R HA -0.264 4.076 4.340 0.000 0.000 0.457 7 R C 0.707 177.027 176.300 0.033 0.000 0.854 7 R CA 2.070 58.210 56.100 0.067 0.000 1.601 7 R CB -1.456 28.869 30.300 0.042 0.000 2.259 7 R HN 0.517 nan 8.270 nan 0.000 0.486 8 K N 0.066 120.479 120.400 0.021 0.000 2.262 8 K HA 0.080 4.401 4.320 0.000 0.000 0.200 8 K C 1.530 178.074 176.600 -0.093 0.000 1.049 8 K CA 1.384 57.626 56.287 -0.074 0.000 0.979 8 K CB -0.288 32.124 32.500 -0.147 0.000 0.773 8 K HN 0.285 nan 8.250 nan 0.000 0.474 9 W N 2.113 123.369 121.300 -0.072 0.000 2.333 9 W HA -0.188 4.472 4.660 0.000 0.000 0.316 9 W C 1.831 178.263 176.519 -0.146 0.000 1.215 9 W CA 1.024 58.319 57.345 -0.083 0.000 1.278 9 W CB -0.374 29.046 29.460 -0.067 0.000 1.154 9 W HN 0.092 nan 8.180 nan 0.000 0.486 10 N N 0.607 119.351 118.700 0.073 0.000 2.005 10 N HA -0.270 4.470 4.740 0.000 0.000 0.199 10 N C 1.615 176.789 175.510 -0.560 0.000 1.054 10 N CA 1.959 54.850 53.050 -0.264 0.000 0.864 10 N CB -1.226 37.123 38.487 -0.229 0.000 1.063 10 N HN 0.122 nan 8.380 nan 0.000 0.428 11 K N 0.131 120.341 120.400 -0.316 0.000 2.144 11 K HA -0.157 4.163 4.320 0.000 0.000 0.209 11 K C 1.677 178.246 176.600 -0.052 0.000 1.047 11 K CA 1.760 57.971 56.287 -0.127 0.000 0.927 11 K CB -0.173 32.315 32.500 -0.020 0.000 0.716 11 K HN 0.177 nan 8.250 nan 0.000 0.454 12 T N -0.563 113.954 114.554 -0.062 0.000 2.851 12 T HA -0.028 4.322 4.350 0.000 0.000 0.262 12 T C 1.669 176.386 174.700 0.029 0.000 1.043 12 T CA 1.215 63.304 62.100 -0.019 0.000 1.140 12 T CB -0.219 68.608 68.868 -0.067 0.000 0.872 12 T HN 0.527 nan 8.240 nan 0.000 0.446 13 G N -0.139 108.681 108.800 0.034 0.000 2.509 13 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 13 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 13 G C 1.174 176.153 174.900 0.131 0.000 1.124 13 G CA 0.376 45.522 45.100 0.076 0.000 0.776 13 G HN 0.589 nan 8.290 nan 0.000 0.547 14 H N -0.021 119.076 119.070 0.044 0.000 2.357 14 H HA 0.071 4.626 4.556 -0.001 0.000 0.301 14 H C 2.878 178.217 175.328 0.018 0.000 1.082 14 H CA 0.615 56.680 56.048 0.029 0.000 1.342 14 H CB 0.295 30.072 29.762 0.026 0.000 1.389 14 H HN 0.442 nan 8.280 nan 0.000 0.511 15 A N 0.338 123.255 122.820 0.161 0.000 1.970 15 A HA -0.049 4.271 4.320 0.000 0.000 0.216 15 A C 2.497 180.115 177.584 0.057 0.000 1.170 15 A CA 0.742 52.827 52.037 0.081 0.000 0.645 15 A CB -0.377 18.656 19.000 0.055 0.000 0.816 15 A HN 0.172 nan 8.150 nan 0.000 0.447 16 V N 0.011 119.963 119.914 0.063 0.000 2.379 16 V HA -0.214 3.907 4.120 0.000 0.000 0.245 16 V C 2.602 178.724 176.094 0.046 0.000 1.044 16 V CA 2.084 64.412 62.300 0.047 0.000 1.036 16 V CB -0.764 31.088 31.823 0.049 0.000 0.664 16 V HN 0.512 nan 8.190 nan 0.000 0.453 17 R N 0.327 120.865 120.500 0.064 0.000 2.081 17 R HA -0.131 4.209 4.340 0.000 0.000 0.235 17 R C 2.462 178.781 176.300 0.032 0.000 1.131 17 R CA 1.501 57.632 56.100 0.051 0.000 0.960 17 R CB -0.707 29.636 30.300 0.070 0.000 0.856 17 R HN 0.522 nan 8.270 nan 0.000 0.436 18 A N 1.437 124.278 122.820 0.034 0.000 1.917 18 A HA -0.192 4.128 4.320 0.000 0.000 0.219 18 A C 2.147 179.735 177.584 0.007 0.000 1.182 18 A CA 1.412 53.457 52.037 0.013 0.000 0.633 18 A CB -0.577 18.431 19.000 0.014 0.000 0.819 18 A HN 0.187 nan 8.150 nan 0.000 0.448 19 I N -0.535 120.042 120.570 0.012 0.000 2.286 19 I HA -0.206 3.965 4.170 0.000 0.000 0.248 19 I C 2.650 178.768 176.117 0.002 0.000 1.115 19 I CA 1.526 62.829 61.300 0.005 0.000 1.392 19 I CB -1.200 36.804 38.000 0.007 0.000 1.065 19 I HN 0.436 nan 8.210 nan 0.000 0.418 20 G N 0.487 109.292 108.800 0.008 0.000 2.443 20 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 20 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 20 G C 1.880 176.780 174.900 0.000 0.000 1.131 20 G CA 0.167 45.270 45.100 0.005 0.000 0.775 20 G HN 0.323 nan 8.290 nan 0.000 0.547 21 R N -0.529 119.970 120.500 -0.001 0.000 2.075 21 R HA 0.203 4.543 4.340 0.000 0.000 0.226 21 R C 2.544 178.836 176.300 -0.013 0.000 1.114 21 R CA 0.416 56.512 56.100 -0.007 0.000 0.972 21 R CB -0.374 29.921 30.300 -0.008 0.000 0.869 21 R HN 0.302 nan 8.270 nan 0.000 0.437 22 L N 0.340 121.554 121.223 -0.014 0.000 2.131 22 L HA -0.126 4.215 4.340 0.000 0.000 0.210 22 L C 2.091 178.945 176.870 -0.025 0.000 1.092 22 L CA 1.126 55.954 54.840 -0.021 0.000 0.759 22 L CB -0.158 41.889 42.059 -0.021 0.000 0.903 22 L HN 0.095 nan 8.230 nan 0.000 0.435 23 S N -1.461 114.228 115.700 -0.019 0.000 2.489 23 S HA -0.006 4.464 4.470 0.000 0.000 0.228 23 S C 1.021 175.613 174.600 -0.014 0.000 0.995 23 S CA 0.144 58.332 58.200 -0.020 0.000 0.934 23 S CB 0.005 63.197 63.200 -0.013 0.000 0.771 23 S HN 0.210 nan 8.310 nan 0.000 0.522 24 S N 2.093 117.786 115.700 -0.011 0.000 2.414 24 S HA 0.314 4.784 4.470 0.000 0.000 0.290 24 S C -0.235 174.365 174.600 -0.001 0.000 1.160 24 S CA -0.156 58.040 58.200 -0.007 0.000 1.069 24 S CB 0.015 63.210 63.200 -0.008 0.000 1.012 24 S HN 0.311 nan 8.310 nan 0.000 0.510 25 L N 4.305 125.536 121.223 0.013 0.000 2.272 25 L HA 0.290 4.630 4.340 0.000 0.000 0.284 25 L C 1.395 178.280 176.870 0.025 0.000 1.045 25 L CA -0.234 54.635 54.840 0.048 0.000 0.842 25 L CB 0.743 42.857 42.059 0.092 0.000 1.224 25 L HN 0.679 nan 8.230 nan 0.000 0.430 26 E N 1.827 122.022 120.200 -0.009 0.000 2.046 26 E HA -0.078 4.272 4.350 0.000 0.000 0.190 26 E C 0.221 176.771 176.600 -0.083 0.000 0.982 26 E CA 0.786 57.160 56.400 -0.043 0.000 0.800 26 E CB 0.316 29.985 29.700 -0.053 0.000 0.756 26 E HN 0.661 nan 8.360 nan 0.000 0.449 27 N N -0.230 118.368 118.700 -0.169 0.000 2.467 27 N HA 0.150 4.890 4.740 0.000 0.000 0.262 27 N C -1.148 174.145 175.510 -0.361 0.000 1.234 27 N CA -0.431 52.419 53.050 -0.334 0.000 0.952 27 N CB 1.686 39.703 38.487 -0.785 0.000 1.158 27 N HN -0.171 nan 8.380 nan 0.000 0.463 28 V N 2.186 121.891 119.914 -0.350 0.000 2.394 28 V HA 0.203 4.324 4.120 0.000 0.000 0.282 28 V C -0.867 175.027 176.094 -0.334 0.000 1.031 28 V CA -0.465 61.635 62.300 -0.332 0.000 0.881 28 V CB -0.030 31.478 31.823 -0.524 0.000 0.982 28 V HN 0.530 nan 8.190 nan 0.000 0.451 29 Y N 4.908 125.215 120.300 0.011 0.000 2.313 29 Y HA 0.537 5.088 4.550 0.000 0.000 0.332 29 Y C 0.114 176.003 175.900 -0.018 0.000 1.071 29 Y CA -0.444 57.671 58.100 0.025 0.000 1.169 29 Y CB 1.219 39.693 38.460 0.024 0.000 1.192 29 Y HN 0.433 nan 8.280 nan 0.000 0.487 30 I N 4.605 125.148 120.570 -0.045 0.000 2.377 30 I HA 0.378 4.548 4.170 0.000 0.000 0.293 30 I C -0.439 175.632 176.117 -0.078 0.000 0.987 30 I CA -0.372 60.852 61.300 -0.127 0.000 1.185 30 I CB 0.923 38.723 38.000 -0.333 0.000 1.341 30 I HN 0.503 nan 8.210 nan 0.000 0.455 31 M N 4.893 124.487 119.600 -0.009 0.000 2.535 31 M HA 0.712 5.192 4.480 0.000 0.000 0.314 31 M C -0.200 176.090 176.300 -0.017 0.000 1.153 31 M CA -0.837 54.474 55.300 0.018 0.000 0.924 31 M CB 1.981 34.604 32.600 0.038 0.000 1.710 31 M HN 0.576 nan 8.290 nan 0.000 0.451 32 A N 0.677 123.501 122.820 0.007 0.000 2.366 32 A HA 0.363 4.683 4.320 0.000 0.000 0.249 32 A C -0.478 177.086 177.584 -0.034 0.000 1.084 32 A CA -0.033 51.988 52.037 -0.026 0.000 0.794 32 A CB 0.179 19.193 19.000 0.022 0.000 1.034 32 A HN 0.823 nan 8.150 nan 0.000 0.491 33 D N -0.057 120.307 120.400 -0.060 0.000 2.739 33 D HA 0.175 4.815 4.640 0.000 0.000 0.335 33 D C 0.955 177.245 176.300 -0.017 0.000 1.216 33 D CA -0.366 53.612 54.000 -0.038 0.000 0.808 33 D CB 0.313 41.077 40.800 -0.061 0.000 1.121 33 D HN 0.443 nan 8.370 nan 0.000 0.499 34 K N 0.161 120.561 120.400 0.001 0.000 2.147 34 K HA -0.123 4.198 4.320 0.000 0.000 0.205 34 K C 0.932 177.541 176.600 0.015 0.000 1.049 34 K CA 0.696 56.991 56.287 0.013 0.000 0.936 34 K CB -0.174 32.337 32.500 0.018 0.000 0.722 34 K HN 0.327 nan 8.250 nan 0.000 0.446 35 Q N 1.150 120.957 119.800 0.013 0.000 2.425 35 Q HA 0.041 4.381 4.340 0.000 0.000 0.213 35 Q C 0.094 176.104 176.000 0.016 0.000 0.950 35 Q CA 0.642 56.454 55.803 0.014 0.000 0.979 35 Q CB -0.016 28.729 28.738 0.013 0.000 0.997 35 Q HN 0.396 nan 8.270 nan 0.000 0.509 36 K N -0.564 119.846 120.400 0.017 0.000 2.769 36 K HA 0.020 4.341 4.320 0.000 0.000 0.155 36 K C -0.391 176.233 176.600 0.039 0.000 1.162 36 K CA -0.218 56.084 56.287 0.025 0.000 1.149 36 K CB 0.269 32.781 32.500 0.018 0.000 0.871 36 K HN 0.047 nan 8.250 nan 0.000 0.440 37 N N 0.946 119.671 118.700 0.042 0.000 2.702 37 N HA -0.229 4.512 4.740 0.000 0.000 0.255 37 N C -0.383 175.193 175.510 0.110 0.000 0.983 37 N CA 1.286 54.379 53.050 0.072 0.000 0.768 37 N CB -0.447 38.088 38.487 0.079 0.000 0.918 37 N HN 0.558 nan 8.380 nan 0.000 0.540 38 G N -1.060 107.743 108.800 0.004 0.000 2.911 38 G HA2 0.729 4.689 3.960 0.000 0.000 0.299 38 G HA3 0.729 4.689 3.960 0.000 0.000 0.299 38 G C -0.805 173.859 174.900 -0.392 0.000 1.283 38 G CA -0.339 44.652 45.100 -0.183 0.000 0.805 38 G HN 0.520 nan 8.290 nan 0.000 0.548 39 I N -2.330 117.877 120.570 -0.606 0.000 3.074 39 I HA 0.859 5.029 4.170 0.000 0.000 0.310 39 I C -0.645 175.324 176.117 -0.246 0.000 1.153 39 I CA -1.141 59.889 61.300 -0.450 0.000 0.993 39 I CB 2.677 40.281 38.000 -0.659 0.000 1.237 39 I HN 0.787 nan 8.210 nan 0.000 0.443 40 K N 2.736 123.069 120.400 -0.112 0.000 2.439 40 K HA 1.002 5.323 4.320 0.000 0.000 0.260 40 K C -1.541 175.092 176.600 0.056 0.000 1.032 40 K CA -1.065 55.218 56.287 -0.006 0.000 0.882 40 K CB 2.407 34.927 32.500 0.033 0.000 1.420 40 K HN 1.157 nan 8.250 nan 0.000 0.455 41 A N 0.987 123.883 122.820 0.127 0.000 2.594 41 A HA 0.440 4.760 4.320 0.000 0.000 0.296 41 A C -1.971 175.733 177.584 0.200 0.000 1.061 41 A CA -0.864 51.284 52.037 0.184 0.000 0.689 41 A CB 1.418 20.552 19.000 0.223 0.000 1.280 41 A HN 0.946 nan 8.150 nan 0.000 0.406 42 N N 0.084 118.888 118.700 0.172 0.000 2.308 42 N HA 0.797 5.537 4.740 0.000 0.000 0.283 42 N C -1.185 174.338 175.510 0.022 0.000 1.105 42 N CA -0.382 52.623 53.050 -0.076 0.000 0.840 42 N CB 2.440 40.731 38.487 -0.326 0.000 1.633 42 N HN 1.207 nan 8.380 nan 0.000 0.476 43 F N -1.425 118.389 119.950 -0.226 0.000 2.719 43 F HA 0.615 5.142 4.527 0.000 0.000 0.309 43 F C -1.749 173.923 175.800 -0.214 0.000 1.138 43 F CA -1.008 56.890 58.000 -0.170 0.000 0.943 43 F CB 0.964 39.868 39.000 -0.160 0.000 1.304 43 F HN 0.234 nan 8.300 nan 0.000 0.445 44 K N 2.333 122.699 120.400 -0.055 0.000 2.182 44 K HA 0.671 4.992 4.320 0.000 0.000 0.262 44 K C -1.197 175.355 176.600 -0.079 0.000 0.957 44 K CA -0.509 55.700 56.287 -0.130 0.000 0.842 44 K CB 1.628 34.084 32.500 -0.073 0.000 1.099 44 K HN 0.577 nan 8.250 nan 0.000 0.438 45 I N 2.900 123.370 120.570 -0.168 0.000 2.404 45 I HA 0.329 4.499 4.170 0.000 0.000 0.293 45 I C -0.228 175.741 176.117 -0.246 0.000 0.992 45 I CA -0.732 60.436 61.300 -0.220 0.000 1.149 45 I CB 1.631 39.444 38.000 -0.312 0.000 1.315 45 I HN 0.467 nan 8.210 nan 0.000 0.446 46 R N 5.683 126.053 120.500 -0.218 0.000 2.233 46 R HA 0.330 4.670 4.340 0.000 0.000 0.334 46 R C -0.538 175.666 176.300 -0.160 0.000 1.037 46 R CA -0.674 55.343 56.100 -0.138 0.000 0.920 46 R CB 0.633 30.902 30.300 -0.052 0.000 1.137 46 R HN 0.459 nan 8.270 nan 0.000 0.492 47 H N 1.837 120.962 119.070 0.092 0.000 2.610 47 H HA 0.075 4.631 4.556 0.001 0.000 0.336 47 H C -0.076 175.297 175.328 0.076 0.000 1.087 47 H CA -0.185 55.920 56.048 0.096 0.000 1.405 47 H CB 0.922 30.767 29.762 0.138 0.000 1.460 47 H HN 0.452 nan 8.280 nan 0.000 0.538 48 N N 2.120 120.937 118.700 0.194 0.000 2.399 48 N HA 0.078 4.818 4.740 0.000 0.000 0.259 48 N C -0.335 175.245 175.510 0.117 0.000 1.160 48 N CA -0.375 52.748 53.050 0.122 0.000 0.946 48 N CB 0.775 39.320 38.487 0.097 0.000 1.156 48 N HN 0.203 nan 8.380 nan 0.000 0.489 49 V N 2.634 122.608 119.914 0.099 0.000 2.715 49 V HA -0.049 4.071 4.120 0.000 0.000 0.299 49 V C 1.449 177.582 176.094 0.065 0.000 1.054 49 V CA 0.136 62.483 62.300 0.079 0.000 1.077 49 V CB 1.194 33.057 31.823 0.067 0.000 0.972 49 V HN 0.739 nan 8.190 nan 0.000 0.484 50 E N 2.403 122.639 120.200 0.059 0.000 2.118 50 E HA -0.242 4.108 4.350 0.000 0.000 0.195 50 E C 1.401 178.026 176.600 0.041 0.000 0.992 50 E CA 1.572 58.003 56.400 0.052 0.000 0.804 50 E CB -0.082 29.647 29.700 0.049 0.000 0.741 50 E HN 1.031 nan 8.360 nan 0.000 0.458 51 D N -0.632 119.791 120.400 0.038 0.000 2.390 51 D HA -0.046 4.594 4.640 0.000 0.000 0.235 51 D C 1.178 177.496 176.300 0.030 0.000 1.040 51 D CA 0.901 54.920 54.000 0.031 0.000 0.923 51 D CB -0.076 40.741 40.800 0.028 0.000 0.886 51 D HN 0.259 nan 8.370 nan 0.000 0.532 52 G N -0.714 108.107 108.800 0.036 0.000 2.199 52 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 52 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 52 G C 0.558 175.479 174.900 0.035 0.000 0.982 52 G CA 0.611 45.731 45.100 0.034 0.000 0.632 52 G HN 0.901 nan 8.290 nan 0.000 0.529 53 S N -1.268 114.455 115.700 0.038 0.000 2.666 53 S HA 0.801 5.271 4.470 0.000 0.000 0.279 53 S C -0.023 174.609 174.600 0.052 0.000 1.149 53 S CA -0.056 58.168 58.200 0.040 0.000 1.020 53 S CB 2.320 65.542 63.200 0.037 0.000 1.127 53 S HN 1.061 nan 8.310 nan 0.000 0.537 54 V N 1.720 121.667 119.914 0.055 0.000 2.588 54 V HA 0.504 4.624 4.120 0.000 0.000 0.304 54 V C -1.027 175.118 176.094 0.085 0.000 1.042 54 V CA -0.512 61.828 62.300 0.067 0.000 0.877 54 V CB 1.659 33.510 31.823 0.047 0.000 0.996 54 V HN 0.930 nan 8.190 nan 0.000 0.425 55 Q N 4.250 124.127 119.800 0.128 0.000 2.400 55 Q HA 0.503 4.843 4.340 0.000 0.000 0.255 55 Q C -1.130 174.987 176.000 0.196 0.000 1.008 55 Q CA -0.196 55.711 55.803 0.172 0.000 0.841 55 Q CB 1.373 30.236 28.738 0.209 0.000 1.220 55 Q HN 0.671 nan 8.270 nan 0.000 0.474 56 L N 3.128 124.433 121.223 0.136 0.000 2.416 56 L HA 0.605 4.945 4.340 0.000 0.000 0.272 56 L C -0.588 176.342 176.870 0.101 0.000 1.161 56 L CA 0.361 55.248 54.840 0.080 0.000 0.845 56 L CB 0.992 43.075 42.059 0.040 0.000 1.119 56 L HN 0.796 nan 8.230 nan 0.000 0.464 57 A N 3.613 126.436 122.820 0.005 0.000 2.360 57 A HA 0.371 4.691 4.320 0.000 0.000 0.309 57 A C -0.940 176.562 177.584 -0.137 0.000 1.311 57 A CA -0.625 51.287 52.037 -0.207 0.000 0.805 57 A CB 0.221 19.166 19.000 -0.091 0.000 1.144 57 A HN 0.635 nan 8.150 nan 0.000 0.486 58 D N 1.617 121.918 120.400 -0.164 0.000 2.325 58 D HA 0.362 5.002 4.640 0.000 0.000 0.251 58 D C -0.461 175.687 176.300 -0.254 0.000 1.196 58 D CA 0.481 54.408 54.000 -0.122 0.000 0.866 58 D CB 0.232 41.067 40.800 0.059 0.000 1.101 58 D HN 0.546 nan 8.370 nan 0.000 0.476 59 H N 2.754 121.361 119.070 -0.772 0.000 2.467 59 H HA 0.372 4.929 4.556 0.000 0.000 0.326 59 H C -0.784 173.999 175.328 -0.909 0.000 1.094 59 H CA -0.209 55.319 56.048 -0.865 0.000 1.253 59 H CB 0.579 29.419 29.762 -1.537 0.000 1.439 59 H HN 0.342 nan 8.280 nan 0.000 0.479 60 Y N 1.244 121.450 120.300 -0.157 0.000 2.361 60 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 60 Y C -0.074 175.818 175.900 -0.013 0.000 0.965 60 Y CA -0.704 57.375 58.100 -0.034 0.000 1.091 60 Y CB 1.819 40.297 38.460 0.031 0.000 1.182 60 Y HN 0.514 nan 8.280 nan 0.000 0.450 61 Q N 3.052 122.956 119.800 0.174 0.000 2.305 61 Q HA 0.539 4.879 4.340 0.000 0.000 0.271 61 Q C -1.891 174.189 176.000 0.134 0.000 1.046 61 Q CA -0.930 54.970 55.803 0.162 0.000 0.798 61 Q CB 2.029 30.907 28.738 0.233 0.000 1.286 61 Q HN 0.794 nan 8.270 nan 0.000 0.435 62 Q N 2.073 121.937 119.800 0.107 0.000 2.356 62 Q HA 0.519 4.859 4.340 0.000 0.000 0.270 62 Q C -1.548 174.487 176.000 0.058 0.000 1.058 62 Q CA -0.705 55.132 55.803 0.057 0.000 0.802 62 Q CB 2.142 30.912 28.738 0.053 0.000 1.303 62 Q HN 0.508 nan 8.270 nan 0.000 0.444 63 N N 0.493 119.166 118.700 -0.046 0.000 2.321 63 N HA 0.684 5.424 4.740 0.000 0.000 0.299 63 N C -1.499 173.981 175.510 -0.050 0.000 1.048 63 N CA -0.606 52.429 53.050 -0.025 0.000 0.836 63 N CB 2.034 40.398 38.487 -0.206 0.000 1.269 63 N HN 0.569 nan 8.380 nan 0.000 0.486 64 T N -1.695 112.979 114.554 0.200 0.000 2.912 64 T HA 0.557 4.908 4.350 0.000 0.000 0.299 64 T C -3.078 171.857 174.700 0.391 0.000 1.052 64 T CA -1.946 60.303 62.100 0.248 0.000 0.996 64 T CB 2.208 71.162 68.868 0.144 0.000 1.070 64 T HN 0.169 nan 8.240 nan 0.000 0.465 65 P HA 0.285 nan 4.420 nan 0.000 0.271 65 P C 0.625 178.025 177.300 0.166 0.000 1.216 65 P CA -0.406 62.841 63.100 0.245 0.000 0.771 65 P CB 1.008 32.783 31.700 0.126 0.000 0.864 66 I N 1.734 122.387 120.570 0.138 0.000 2.162 66 I HA -0.072 4.098 4.170 0.000 0.000 0.238 66 I C 1.767 177.921 176.117 0.061 0.000 1.076 66 I CA 1.158 62.510 61.300 0.086 0.000 1.353 66 I CB -0.878 37.159 38.000 0.061 0.000 1.063 66 I HN 0.433 nan 8.210 nan 0.000 0.408 67 G N -0.048 108.781 108.800 0.050 0.000 2.664 67 G HA2 -0.118 3.842 3.960 0.000 0.000 0.242 67 G HA3 -0.118 3.842 3.960 0.000 0.000 0.242 67 G C 0.148 175.065 174.900 0.028 0.000 1.225 67 G CA 0.008 45.127 45.100 0.032 0.000 0.849 67 G HN 0.206 nan 8.290 nan 0.000 0.581 68 D N -0.345 120.066 120.400 0.019 0.000 2.349 68 D HA 0.109 4.750 4.640 0.000 0.000 0.215 68 D C 1.868 178.175 176.300 0.011 0.000 1.016 68 D CA 0.596 54.607 54.000 0.018 0.000 0.870 68 D CB -0.279 40.530 40.800 0.014 0.000 0.917 68 D HN 0.474 nan 8.370 nan 0.000 0.524 69 G N 0.849 109.651 108.800 0.003 0.000 2.597 69 G HA2 0.078 4.038 3.960 0.000 0.000 0.283 69 G HA3 0.078 4.038 3.960 0.000 0.000 0.283 69 G C -1.428 173.468 174.900 -0.008 0.000 1.319 69 G CA -0.310 44.785 45.100 -0.007 0.000 1.054 69 G HN 0.145 nan 8.290 nan 0.000 0.583 70 P HA 0.172 nan 4.420 nan 0.000 0.272 70 P C 0.724 178.008 177.300 -0.026 0.000 1.408 70 P CA -0.006 63.085 63.100 -0.014 0.000 0.996 70 P CB -0.314 31.376 31.700 -0.016 0.000 1.481 71 V N -0.885 118.996 119.914 -0.056 0.000 2.968 71 V HA -0.237 3.884 4.120 0.000 0.000 0.200 71 V C 0.016 176.070 176.094 -0.066 0.000 2.189 71 V CA 0.037 62.271 62.300 -0.110 0.000 1.874 71 V CB -0.658 31.035 31.823 -0.216 0.000 0.973 71 V HN -0.040 nan 8.190 nan 0.000 0.521 72 L N 4.323 125.481 121.223 -0.108 0.000 2.342 72 L HA 0.433 4.773 4.340 0.000 0.000 0.285 72 L C 0.083 176.971 176.870 0.031 0.000 1.095 72 L CA -0.308 54.488 54.840 -0.073 0.000 0.843 72 L CB 0.195 42.170 42.059 -0.140 0.000 1.201 72 L HN 0.726 nan 8.230 nan 0.000 0.445 73 L N 8.189 129.438 121.223 0.043 0.000 2.313 73 L HA 0.415 4.755 4.340 0.000 0.000 0.282 73 L C -1.734 175.173 176.870 0.061 0.000 1.092 73 L CA -1.345 53.539 54.840 0.073 0.000 0.831 73 L CB 0.240 42.331 42.059 0.053 0.000 1.159 73 L HN 0.478 nan 8.230 nan 0.000 0.442 74 P HA 0.325 nan 4.420 nan 0.000 0.281 74 P C -0.906 176.606 177.300 0.353 0.000 1.264 74 P CA -0.713 62.572 63.100 0.309 0.000 0.824 74 P CB 1.284 33.217 31.700 0.389 0.000 1.092 75 D N 0.258 120.973 120.400 0.525 0.000 2.383 75 D HA 0.172 4.813 4.640 0.000 0.000 0.248 75 D C 0.064 176.520 176.300 0.261 0.000 1.170 75 D CA -0.049 54.110 54.000 0.264 0.000 0.977 75 D CB 0.101 40.993 40.800 0.154 0.000 1.120 75 D HN 0.211 nan 8.370 nan 0.000 0.481 76 N N 1.661 120.464 118.700 0.171 0.000 2.411 76 N HA 0.060 4.800 4.740 0.000 0.000 0.265 76 N C -0.018 175.621 175.510 0.215 0.000 1.266 76 N CA 0.509 53.656 53.050 0.162 0.000 0.889 76 N CB 0.051 38.611 38.487 0.122 0.000 1.069 76 N HN 0.423 nan 8.380 nan 0.000 0.476 77 H N -0.247 118.897 119.070 0.124 0.000 2.984 77 H HA 0.461 5.017 4.556 0.000 0.000 0.277 77 H C -1.246 174.159 175.328 0.128 0.000 1.502 77 H CA -0.845 55.236 56.048 0.054 0.000 1.195 77 H CB 0.815 30.509 29.762 -0.113 0.000 1.866 77 H HN 0.460 nan 8.280 nan 0.000 0.594 78 Y N -0.631 119.625 120.300 -0.073 0.000 2.615 78 Y HA 0.682 5.233 4.550 0.001 0.000 0.341 78 Y C -1.538 174.238 175.900 -0.206 0.000 1.089 78 Y CA -1.346 56.551 58.100 -0.339 0.000 1.049 78 Y CB 1.325 39.324 38.460 -0.769 0.000 1.296 78 Y HN 0.528 nan 8.280 nan 0.000 0.470 79 L N 1.618 122.809 121.223 -0.054 0.000 2.365 79 L HA 0.757 5.097 4.340 0.000 0.000 0.267 79 L C -0.196 176.677 176.870 0.005 0.000 1.033 79 L CA -1.113 53.665 54.840 -0.103 0.000 0.802 79 L CB 1.922 43.941 42.059 -0.068 0.000 1.267 79 L HN 0.791 nan 8.230 nan 0.000 0.457 80 S N 0.190 115.805 115.700 -0.142 0.000 2.572 80 S HA 0.667 5.137 4.470 0.000 0.000 0.274 80 S C -1.433 173.047 174.600 -0.199 0.000 1.150 80 S CA -0.414 57.758 58.200 -0.048 0.000 0.944 80 S CB 0.765 63.961 63.200 -0.007 0.000 1.071 80 S HN 0.318 nan 8.310 nan 0.000 0.479 81 F N 2.480 122.373 119.950 -0.095 0.000 2.540 81 F HA 0.565 5.092 4.527 0.000 0.000 0.317 81 F C 0.116 175.898 175.800 -0.031 0.000 1.104 81 F CA -0.414 57.541 58.000 -0.074 0.000 0.913 81 F CB 2.236 41.157 39.000 -0.131 0.000 1.170 81 F HN 0.503 nan 8.300 nan 0.000 0.450 82 Q N 2.386 122.304 119.800 0.197 0.000 2.290 82 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 82 Q C -1.603 174.537 176.000 0.234 0.000 1.016 82 Q CA -0.398 55.510 55.803 0.175 0.000 0.754 82 Q CB 1.846 30.663 28.738 0.131 0.000 1.247 82 Q HN 0.661 nan 8.270 nan 0.000 0.451 83 S N 2.106 117.910 115.700 0.173 0.000 2.473 83 S HA 0.650 5.120 4.470 0.000 0.000 0.307 83 S C -1.152 173.514 174.600 0.110 0.000 1.094 83 S CA -0.529 57.756 58.200 0.142 0.000 1.070 83 S CB 1.685 64.948 63.200 0.104 0.000 1.019 83 S HN 0.445 nan 8.310 nan 0.000 0.480 84 V N 4.537 124.515 119.914 0.107 0.000 2.483 84 V HA 0.519 4.639 4.120 0.000 0.000 0.297 84 V C -1.107 175.003 176.094 0.026 0.000 1.027 84 V CA -0.603 61.748 62.300 0.084 0.000 0.855 84 V CB 1.419 33.335 31.823 0.155 0.000 0.995 84 V HN 0.652 nan 8.190 nan 0.000 0.424 85 L N 4.749 125.944 121.223 -0.047 0.000 2.346 85 L HA 0.905 5.246 4.340 0.000 0.000 0.276 85 L C 0.133 176.985 176.870 -0.029 0.000 1.006 85 L CA 0.437 55.190 54.840 -0.144 0.000 0.817 85 L CB 2.206 43.958 42.059 -0.511 0.000 1.272 85 L HN 0.922 nan 8.230 nan 0.000 0.421 86 S N 1.247 117.014 115.700 0.111 0.000 2.643 86 S HA 0.742 5.212 4.470 0.000 0.000 0.270 86 S C -1.532 173.141 174.600 0.122 0.000 1.166 86 S CA -1.162 57.147 58.200 0.182 0.000 0.815 86 S CB 1.910 65.167 63.200 0.095 0.000 1.139 86 S HN 0.287 nan 8.310 nan 0.000 0.472 87 K N 0.880 121.305 120.400 0.041 0.000 2.259 87 K HA 0.487 4.807 4.320 0.000 0.000 0.249 87 K C -1.499 175.174 176.600 0.121 0.000 0.942 87 K CA -0.563 55.705 56.287 -0.033 0.000 0.816 87 K CB 1.661 34.075 32.500 -0.145 0.000 1.155 87 K HN 0.794 nan 8.250 nan 0.000 0.428 88 D N 2.736 123.338 120.400 0.336 0.000 2.339 88 D HA 0.172 4.813 4.640 0.000 0.000 0.241 88 D C -1.766 174.593 176.300 0.098 0.000 1.183 88 D CA -2.094 51.997 54.000 0.153 0.000 0.859 88 D CB 1.251 42.071 40.800 0.032 0.000 1.067 88 D HN 0.062 nan 8.370 nan 0.000 0.484 89 P HA -0.016 nan 4.420 nan 0.000 0.226 89 P C 0.888 178.182 177.300 -0.010 0.000 1.153 89 P CA 0.617 63.730 63.100 0.022 0.000 0.777 89 P CB 0.288 31.994 31.700 0.010 0.000 0.794 90 N N -0.157 118.524 118.700 -0.031 0.000 2.039 90 N HA -0.131 4.609 4.740 0.000 0.000 0.193 90 N C 0.761 176.214 175.510 -0.094 0.000 1.044 90 N CA 0.638 53.655 53.050 -0.055 0.000 0.847 90 N CB -0.348 38.105 38.487 -0.056 0.000 1.030 90 N HN 0.084 nan 8.380 nan 0.000 0.422 91 E N 1.773 121.863 120.200 -0.184 0.000 2.529 91 E HA -0.086 4.265 4.350 0.000 0.000 0.259 91 E C 0.352 176.825 176.600 -0.211 0.000 0.966 91 E CA 0.614 56.821 56.400 -0.322 0.000 0.937 91 E CB 0.624 29.840 29.700 -0.807 0.000 0.923 91 E HN -0.012 nan 8.360 nan 0.000 0.468 92 K N 3.309 123.629 120.400 -0.133 0.000 2.348 92 K HA 0.110 4.430 4.320 0.000 0.000 0.194 92 K C 0.274 176.873 176.600 -0.003 0.000 1.052 92 K CA 0.065 56.325 56.287 -0.046 0.000 1.004 92 K CB 0.332 32.811 32.500 -0.035 0.000 0.873 92 K HN 0.345 nan 8.250 nan 0.000 0.523 93 R N 1.376 121.868 120.500 -0.013 0.000 2.738 93 R HA 0.023 4.363 4.340 0.000 0.000 0.275 93 R C -0.126 176.286 176.300 0.185 0.000 1.121 93 R CA -0.126 56.015 56.100 0.069 0.000 1.207 93 R CB 0.123 30.460 30.300 0.063 0.000 1.141 93 R HN -0.085 nan 8.270 nan 0.000 0.571 94 D N 1.215 121.735 120.400 0.200 0.000 2.358 94 D HA 0.047 4.687 4.640 0.000 0.000 0.258 94 D C -0.640 175.893 176.300 0.388 0.000 1.223 94 D CA 0.530 54.699 54.000 0.281 0.000 0.886 94 D CB 0.093 41.071 40.800 0.298 0.000 1.120 94 D HN 0.502 nan 8.370 nan 0.000 0.482 95 H N 1.714 120.726 119.070 -0.096 0.000 2.960 95 H HA 0.523 5.080 4.556 0.000 0.000 0.323 95 H C -1.687 172.924 175.328 -1.195 0.000 1.326 95 H CA -1.107 54.622 56.048 -0.531 0.000 1.124 95 H CB 1.087 30.704 29.762 -0.241 0.000 1.853 95 H HN 0.388 nan 8.280 nan 0.000 0.536 96 M N 2.296 121.180 119.600 -1.193 0.000 2.322 96 M HA 0.405 4.885 4.480 0.000 0.000 0.286 96 M C -1.982 174.172 176.300 -0.243 0.000 1.111 96 M CA -0.800 54.013 55.300 -0.811 0.000 0.941 96 M CB 2.052 34.148 32.600 -0.840 0.000 1.671 96 M HN 0.381 nan 8.290 nan 0.000 0.470 97 V N 5.190 125.050 119.914 -0.090 0.000 2.407 97 V HA 0.513 4.633 4.120 0.000 0.000 0.278 97 V C -0.756 175.343 176.094 0.008 0.000 1.037 97 V CA -0.693 61.612 62.300 0.009 0.000 0.900 97 V CB 1.201 33.053 31.823 0.050 0.000 0.983 97 V HN 0.759 nan 8.190 nan 0.000 0.459 98 L N 6.825 128.058 121.223 0.017 0.000 2.376 98 L HA 0.739 5.079 4.340 0.000 0.000 0.275 98 L C -1.156 175.720 176.870 0.010 0.000 0.987 98 L CA -0.090 54.764 54.840 0.023 0.000 0.828 98 L CB 1.492 43.581 42.059 0.049 0.000 1.249 98 L HN 0.518 nan 8.230 nan 0.000 0.409 99 L N 4.713 125.944 121.223 0.013 0.000 2.341 99 L HA 0.617 4.957 4.340 0.000 0.000 0.278 99 L C -0.415 176.404 176.870 -0.084 0.000 1.005 99 L CA -0.131 54.677 54.840 -0.054 0.000 0.818 99 L CB 1.993 44.076 42.059 0.040 0.000 1.259 99 L HN 0.581 nan 8.230 nan 0.000 0.418 100 E N 2.517 122.547 120.200 -0.284 0.000 2.248 100 E HA 0.548 4.898 4.350 0.000 0.000 0.267 100 E C -1.612 174.640 176.600 -0.579 0.000 0.877 100 E CA -0.537 55.747 56.400 -0.192 0.000 0.759 100 E CB 2.069 31.779 29.700 0.015 0.000 1.182 100 E HN 0.260 nan 8.360 nan 0.000 0.418 101 F N 1.872 121.821 119.950 -0.002 0.000 2.445 101 F HA 0.353 4.880 4.527 0.000 0.000 0.348 101 F C -0.486 175.184 175.800 -0.217 0.000 1.125 101 F CA -0.855 57.100 58.000 -0.075 0.000 0.983 101 F CB 1.372 40.321 39.000 -0.085 0.000 1.198 101 F HN 0.092 nan 8.300 nan 0.000 0.436 102 V N 2.379 122.166 119.914 -0.212 0.000 2.444 102 V HA 0.594 4.714 4.120 0.000 0.000 0.294 102 V C -0.218 175.669 176.094 -0.345 0.000 1.022 102 V CA -0.485 61.479 62.300 -0.559 0.000 0.850 102 V CB 1.769 33.108 31.823 -0.808 0.000 0.992 102 V HN 0.758 nan 8.190 nan 0.000 0.426 103 T N 3.534 117.878 114.554 -0.349 0.000 2.876 103 T HA 0.782 5.132 4.350 0.000 0.000 0.289 103 T C -0.385 174.093 174.700 -0.371 0.000 1.014 103 T CA -0.082 61.854 62.100 -0.274 0.000 0.986 103 T CB 1.600 70.368 68.868 -0.167 0.000 1.021 103 T HN 0.999 nan 8.240 nan 0.000 0.458 104 A N 2.293 124.817 122.820 -0.494 0.000 2.312 104 A HA 0.989 5.309 4.320 0.000 0.000 0.326 104 A C 0.023 177.265 177.584 -0.569 0.000 1.172 104 A CA -0.105 51.525 52.037 -0.679 0.000 0.821 104 A CB 0.768 18.907 19.000 -1.435 0.000 1.166 104 A HN 1.358 nan 8.150 nan 0.000 0.493 105 A N 0.010 122.406 122.820 -0.708 0.000 2.506 105 A HA 0.825 5.146 4.320 0.000 0.000 0.305 105 A C 0.503 177.572 177.584 -0.858 0.000 1.166 105 A CA -0.042 51.594 52.037 -0.667 0.000 0.638 105 A CB -0.084 18.630 19.000 -0.477 0.000 1.336 105 A HN 2.606 nan 8.150 nan 0.000 0.493 106 G N -1.434 107.107 108.800 -0.431 0.000 2.184 106 G HA2 -0.051 3.909 3.960 0.000 0.000 0.206 106 G HA3 -0.051 3.909 3.960 0.000 0.000 0.206 106 G C -0.178 174.743 174.900 0.034 0.000 0.995 106 G CA 0.173 45.235 45.100 -0.063 0.000 0.651 106 G HN 1.060 nan 8.290 nan 0.000 0.511 107 I N 1.701 122.271 120.570 -0.000 0.000 2.447 107 I HA 0.269 4.439 4.170 0.000 0.000 0.287 107 I C 1.541 177.719 176.117 0.102 0.000 1.023 107 I CA -0.389 60.922 61.300 0.018 0.000 1.083 107 I CB 1.869 39.794 38.000 -0.125 0.000 1.245 107 I HN 0.056 nan 8.210 nan 0.000 0.434 108 T N 5.598 120.176 114.554 0.039 0.000 2.612 108 T HA 0.037 4.388 4.350 0.000 0.000 0.259 108 T C 0.600 175.252 174.700 -0.080 0.000 1.065 108 T CA 0.461 62.544 62.100 -0.029 0.000 1.167 108 T CB 0.074 68.935 68.868 -0.011 0.000 0.863 108 T HN 0.627 nan 8.240 nan 0.000 0.407 109 L N -0.054 121.170 121.223 0.003 0.000 1.217 109 L HA 0.037 4.377 4.340 0.000 0.000 0.592 109 L C -0.221 176.648 176.870 -0.001 0.000 1.000 109 L CA -0.598 54.253 54.840 0.018 0.000 1.253 109 L CB -1.185 40.845 42.059 -0.048 0.000 2.125 109 L HN 0.444 nan 8.230 nan 0.000 1.082 110 G N 4.411 113.223 108.800 0.021 0.000 2.588 110 G HA2 0.696 4.656 3.960 0.000 0.000 0.281 110 G HA3 0.696 4.656 3.960 0.000 0.000 0.281 110 G C 0.070 174.977 174.900 0.011 0.000 1.236 110 G CA 0.116 45.224 45.100 0.015 0.000 0.969 110 G HN 1.046 nan 8.290 nan 0.000 0.504 127 K N 0.940 121.334 120.400 -0.010 0.000 2.002 127 K HA -0.029 4.291 4.320 0.000 0.000 0.209 127 K C 2.264 178.878 176.600 0.023 0.000 1.048 127 K CA 1.684 57.968 56.287 -0.004 0.000 0.930 127 K CB -1.003 31.485 32.500 -0.019 0.000 0.714 127 K HN 0.789 nan 8.250 nan 0.000 0.438 128 G N 2.037 110.868 108.800 0.051 0.000 2.503 128 G HA2 -0.357 3.603 3.960 0.000 0.000 0.221 128 G HA3 -0.357 3.603 3.960 0.000 0.000 0.221 128 G C 1.323 176.403 174.900 0.300 0.000 1.131 128 G CA 1.305 46.496 45.100 0.152 0.000 0.756 128 G HN 0.527 nan 8.290 nan 0.000 0.572 129 E N 0.848 121.191 120.200 0.237 0.000 2.130 129 E HA -0.230 4.120 4.350 0.000 0.000 0.196 129 E C 2.124 178.898 176.600 0.290 0.000 0.998 129 E CA 1.476 58.058 56.400 0.302 0.000 0.806 129 E CB -0.327 29.440 29.700 0.112 0.000 0.738 129 E HN 0.629 nan 8.360 nan 0.000 0.459 130 E N 0.230 120.510 120.200 0.133 0.000 2.267 130 E HA -0.151 4.199 4.350 0.000 0.000 0.197 130 E C 2.043 178.646 176.600 0.006 0.000 0.998 130 E CA 0.898 57.334 56.400 0.060 0.000 0.830 130 E CB -0.082 29.622 29.700 0.007 0.000 0.751 130 E HN 0.372 nan 8.360 nan 0.000 0.491 131 L N -0.620 120.559 121.223 -0.073 0.000 2.552 131 L HA -0.036 4.304 4.340 0.000 0.000 0.227 131 L C 1.008 177.653 176.870 -0.375 0.000 1.146 131 L CA 0.552 55.184 54.840 -0.347 0.000 0.858 131 L CB 0.094 41.759 42.059 -0.657 0.000 0.969 131 L HN 0.115 nan 8.230 nan 0.000 0.451 132 F N -2.252 117.789 119.950 0.152 0.000 2.682 132 F HA 0.105 4.632 4.527 0.001 0.000 0.308 132 F C 2.172 178.069 175.800 0.162 0.000 1.093 132 F CA -0.073 58.059 58.000 0.221 0.000 1.244 132 F CB -0.476 38.663 39.000 0.232 0.000 1.052 132 F HN -0.158 nan 8.300 nan 0.000 0.573 133 T N 0.303 114.987 114.554 0.218 0.000 2.635 133 T HA -0.196 4.154 4.350 0.000 0.000 0.265 133 T C 1.229 176.010 174.700 0.135 0.000 1.058 133 T CA 1.875 64.057 62.100 0.137 0.000 1.162 133 T CB -0.571 68.342 68.868 0.075 0.000 0.859 133 T HN 0.464 nan 8.240 nan 0.000 0.449 134 G N -0.930 107.949 108.800 0.131 0.000 3.022 134 G HA2 0.525 4.486 3.960 0.000 0.000 0.284 134 G HA3 0.525 4.486 3.960 0.000 0.000 0.284 134 G C -1.050 173.925 174.900 0.124 0.000 1.375 134 G CA -0.789 44.382 45.100 0.119 0.000 0.902 134 G HN 0.179 nan 8.290 nan 0.000 0.538 135 V N 0.366 120.332 119.914 0.088 0.000 2.509 135 V HA 0.174 4.294 4.120 0.000 0.000 0.297 135 V C 0.276 176.404 176.094 0.057 0.000 1.014 135 V CA 0.057 62.386 62.300 0.048 0.000 1.127 135 V CB 0.588 32.422 31.823 0.018 0.000 0.925 135 V HN 0.409 nan 8.190 nan 0.000 0.480 136 V N 7.969 127.920 119.914 0.061 0.000 2.483 136 V HA 0.399 4.519 4.120 0.000 0.000 0.295 136 V C -2.235 173.897 176.094 0.064 0.000 1.035 136 V CA -2.024 60.352 62.300 0.127 0.000 0.896 136 V CB 1.785 33.798 31.823 0.317 0.000 0.986 136 V HN 0.740 nan 8.190 nan 0.000 0.447 137 P HA 0.465 nan 4.420 nan 0.000 0.278 137 P C -0.847 176.496 177.300 0.072 0.000 1.238 137 P CA -0.209 62.920 63.100 0.049 0.000 0.794 137 P CB 0.771 32.498 31.700 0.046 0.000 0.955 138 I N 2.388 122.990 120.570 0.054 0.000 2.474 138 I HA 0.385 4.555 4.170 0.000 0.000 0.294 138 I C -0.303 175.843 176.117 0.050 0.000 1.005 138 I CA -0.916 60.429 61.300 0.074 0.000 1.113 138 I CB 1.677 39.747 38.000 0.118 0.000 1.289 138 I HN 0.135 nan 8.210 nan 0.000 0.436 139 L N 7.426 128.672 121.223 0.038 0.000 2.313 139 L HA 0.614 4.954 4.340 0.000 0.000 0.283 139 L C -0.918 175.975 176.870 0.038 0.000 1.013 139 L CA -0.405 54.456 54.840 0.035 0.000 0.816 139 L CB 1.669 43.742 42.059 0.025 0.000 1.236 139 L HN 0.297 nan 8.230 nan 0.000 0.419 140 V N 4.380 124.326 119.914 0.054 0.000 2.409 140 V HA 0.521 4.641 4.120 0.000 0.000 0.291 140 V C -0.573 175.559 176.094 0.063 0.000 1.020 140 V CA -0.638 61.700 62.300 0.063 0.000 0.848 140 V CB 1.650 33.528 31.823 0.091 0.000 0.990 140 V HN 0.739 nan 8.190 nan 0.000 0.430 141 E N 4.108 124.336 120.200 0.047 0.000 2.234 141 E HA 0.657 5.007 4.350 0.000 0.000 0.266 141 E C -1.226 175.391 176.600 0.028 0.000 0.877 141 E CA -0.586 55.839 56.400 0.041 0.000 0.758 141 E CB 2.972 32.685 29.700 0.023 0.000 1.170 141 E HN 0.582 nan 8.360 nan 0.000 0.415 142 L N 2.553 123.793 121.223 0.028 0.000 2.381 142 L HA 0.496 4.836 4.340 0.000 0.000 0.274 142 L C -1.435 175.379 176.870 -0.093 0.000 0.988 142 L CA -0.719 54.111 54.840 -0.017 0.000 0.824 142 L CB 1.385 43.457 42.059 0.021 0.000 1.263 142 L HN 0.413 nan 8.230 nan 0.000 0.410 143 D N 3.751 124.058 120.400 -0.155 0.000 2.329 143 D HA 0.605 5.245 4.640 0.000 0.000 0.232 143 D C -0.226 175.821 176.300 -0.422 0.000 1.088 143 D CA 0.156 54.005 54.000 -0.252 0.000 0.835 143 D CB 2.014 42.717 40.800 -0.162 0.000 1.078 143 D HN 0.708 nan 8.370 nan 0.000 0.495 144 G N 1.245 109.555 108.800 -0.816 0.000 2.524 144 G HA2 0.476 4.436 3.960 0.000 0.000 0.310 144 G HA3 0.476 4.436 3.960 0.000 0.000 0.310 144 G C -1.334 173.024 174.900 -0.903 0.000 1.279 144 G CA -0.530 43.901 45.100 -1.115 0.000 0.974 144 G HN 0.301 nan 8.290 nan 0.000 0.484 145 D N 0.860 120.990 120.400 -0.449 0.000 2.686 145 D HA 0.404 5.044 4.640 0.000 0.000 0.249 145 D C -1.204 175.083 176.300 -0.023 0.000 1.260 145 D CA -0.206 53.692 54.000 -0.171 0.000 0.910 145 D CB 2.156 42.887 40.800 -0.116 0.000 1.323 145 D HN 0.148 nan 8.370 nan 0.000 0.561 146 V N 4.184 124.168 119.914 0.117 0.000 2.444 146 V HA 0.279 4.400 4.120 0.000 0.000 0.294 146 V C 0.380 176.562 176.094 0.147 0.000 1.022 146 V CA -0.862 61.501 62.300 0.106 0.000 0.850 146 V CB 1.312 33.149 31.823 0.023 0.000 0.992 146 V HN 0.650 nan 8.190 nan 0.000 0.426 147 N N 3.936 122.717 118.700 0.135 0.000 2.696 147 N HA -0.238 4.502 4.740 0.000 0.000 0.249 147 N C 1.192 176.625 175.510 -0.128 0.000 1.090 147 N CA 2.005 55.110 53.050 0.092 0.000 0.716 147 N CB -0.995 37.609 38.487 0.195 0.000 1.020 147 N HN 1.471 nan 8.380 nan 0.000 0.548 148 G N -1.832 106.904 108.800 -0.107 0.000 2.317 148 G HA2 -0.318 3.642 3.960 0.000 0.000 0.227 148 G HA3 -0.318 3.642 3.960 0.000 0.000 0.227 148 G C -0.217 174.578 174.900 -0.175 0.000 1.042 148 G CA 0.160 45.150 45.100 -0.183 0.000 0.623 148 G HN 0.633 nan 8.290 nan 0.000 0.509 149 H N 2.411 121.505 119.070 0.041 0.000 3.191 149 H HA 0.324 4.880 4.556 0.000 0.000 0.261 149 H C 0.675 176.076 175.328 0.120 0.000 1.013 149 H CA 0.615 56.703 56.048 0.066 0.000 1.457 149 H CB 0.305 30.097 29.762 0.050 0.000 1.535 149 H HN 0.405 nan 8.280 nan 0.000 0.518 150 K N 3.343 123.847 120.400 0.175 0.000 2.098 150 K HA 0.446 4.766 4.320 0.000 0.000 0.261 150 K C -0.315 176.415 176.600 0.217 0.000 0.987 150 K CA -0.480 55.859 56.287 0.087 0.000 0.916 150 K CB 1.147 33.646 32.500 -0.001 0.000 1.039 150 K HN 0.468 nan 8.250 nan 0.000 0.455 151 F N -2.633 117.294 119.950 -0.038 0.000 2.725 151 F HA 0.431 4.958 4.527 0.000 0.000 0.309 151 F C -1.256 174.516 175.800 -0.047 0.000 1.132 151 F CA -0.968 57.005 58.000 -0.046 0.000 0.957 151 F CB 1.193 40.144 39.000 -0.081 0.000 1.286 151 F HN 0.220 nan 8.300 nan 0.000 0.440 152 S N 1.389 117.166 115.700 0.129 0.000 2.513 152 S HA 0.844 5.314 4.470 0.000 0.000 0.299 152 S C -1.174 173.539 174.600 0.188 0.000 1.087 152 S CA -0.750 57.486 58.200 0.060 0.000 1.012 152 S CB 2.067 65.287 63.200 0.034 0.000 1.044 152 S HN 0.612 nan 8.310 nan 0.000 0.485 153 V N 2.056 122.068 119.914 0.163 0.000 2.604 153 V HA 0.734 4.854 4.120 0.000 0.000 0.305 153 V C -0.077 176.111 176.094 0.156 0.000 1.043 153 V CA -0.442 61.986 62.300 0.214 0.000 0.888 153 V CB 2.023 34.009 31.823 0.272 0.000 0.995 153 V HN 0.803 nan 8.190 nan 0.000 0.429 154 S N 1.585 117.384 115.700 0.164 0.000 2.599 154 S HA 0.968 5.438 4.470 0.000 0.000 0.287 154 S C -0.276 174.399 174.600 0.125 0.000 1.105 154 S CA 0.079 58.350 58.200 0.118 0.000 0.899 154 S CB 1.978 65.229 63.200 0.085 0.000 1.100 154 S HN 1.328 nan 8.310 nan 0.000 0.482 155 G N 1.527 110.384 108.800 0.095 0.000 2.547 155 G HA2 0.557 4.518 3.960 0.000 0.000 0.291 155 G HA3 0.557 4.518 3.960 0.000 0.000 0.291 155 G C -2.143 172.793 174.900 0.060 0.000 1.471 155 G CA -0.821 44.327 45.100 0.081 0.000 0.798 155 G HN 0.652 nan 8.290 nan 0.000 0.504 156 E N -0.869 119.358 120.200 0.044 0.000 2.355 156 E HA 0.873 5.223 4.350 0.000 0.000 0.261 156 E C 0.244 176.860 176.600 0.026 0.000 0.943 156 E CA -0.827 55.593 56.400 0.035 0.000 0.806 156 E CB 2.630 32.345 29.700 0.025 0.000 1.286 156 E HN 1.267 nan 8.360 nan 0.000 0.424 157 G N -0.089 108.720 108.800 0.015 0.000 2.356 157 G HA2 0.337 4.298 3.960 0.000 0.000 0.281 157 G HA3 0.337 4.298 3.960 0.000 0.000 0.281 157 G C -1.741 173.141 174.900 -0.030 0.000 1.246 157 G CA -0.718 44.377 45.100 -0.008 0.000 0.889 157 G HN 0.633 nan 8.290 nan 0.000 0.486 158 E N -1.195 118.956 120.200 -0.081 0.000 2.416 158 E HA 0.654 5.004 4.350 0.000 0.000 0.273 158 E C -0.493 175.897 176.600 -0.350 0.000 0.935 158 E CA -1.146 55.165 56.400 -0.148 0.000 0.784 158 E CB 2.452 32.090 29.700 -0.103 0.000 1.301 158 E HN 1.020 nan 8.360 nan 0.000 0.454 159 G N 0.375 108.789 108.800 -0.644 0.000 2.513 159 G HA2 0.435 4.396 3.960 0.000 0.000 0.317 159 G HA3 0.435 4.396 3.960 0.000 0.000 0.317 159 G C -1.432 173.028 174.900 -0.732 0.000 1.277 159 G CA -0.415 43.797 45.100 -1.479 0.000 0.955 159 G HN 0.422 nan 8.290 nan 0.000 0.484 160 D N 1.701 121.876 120.400 -0.374 0.000 2.400 160 D HA 0.434 5.074 4.640 0.000 0.000 0.272 160 D C 1.311 177.711 176.300 0.166 0.000 1.220 160 D CA -0.042 53.966 54.000 0.014 0.000 0.897 160 D CB 1.153 41.995 40.800 0.071 0.000 1.134 160 D HN 0.372 nan 8.370 nan 0.000 0.507 161 A N 1.505 124.508 122.820 0.306 0.000 1.986 161 A HA -0.209 4.111 4.320 0.000 0.000 0.220 161 A C 1.955 179.648 177.584 0.181 0.000 1.171 161 A CA 2.181 54.408 52.037 0.317 0.000 0.640 161 A CB -0.485 18.746 19.000 0.385 0.000 0.811 161 A HN 0.509 nan 8.150 nan 0.000 0.451 162 T N -1.695 112.940 114.554 0.134 0.000 2.821 162 T HA -0.120 4.230 4.350 0.000 0.000 0.267 162 T C 1.123 175.714 174.700 -0.181 0.000 1.046 162 T CA 1.518 63.588 62.100 -0.049 0.000 1.139 162 T CB -0.426 68.360 68.868 -0.136 0.000 0.871 162 T HN 0.613 nan 8.240 nan 0.000 0.454 163 Y N 1.109 121.472 120.300 0.105 0.000 2.532 163 Y HA 0.473 5.023 4.550 0.000 0.000 0.283 163 Y C 1.725 177.755 175.900 0.217 0.000 1.181 163 Y CA -0.865 57.324 58.100 0.149 0.000 1.256 163 Y CB -0.504 38.035 38.460 0.132 0.000 1.112 163 Y HN 0.284 nan 8.280 nan 0.000 0.521 164 G N 1.503 110.437 108.800 0.223 0.000 2.379 164 G HA2 -0.375 3.585 3.960 0.000 0.000 0.297 164 G HA3 -0.375 3.585 3.960 0.000 0.000 0.297 164 G C 0.174 175.130 174.900 0.094 0.000 1.004 164 G CA 0.632 45.817 45.100 0.142 0.000 0.921 164 G HN 0.434 nan 8.290 nan 0.000 0.511 165 K N -0.681 119.765 120.400 0.077 0.000 2.138 165 K HA 0.776 5.097 4.320 0.000 0.000 0.263 165 K C -0.497 175.952 176.600 -0.251 0.000 0.965 165 K CA -1.206 54.978 56.287 -0.171 0.000 0.868 165 K CB 1.007 33.513 32.500 0.009 0.000 1.083 165 K HN 0.413 nan 8.250 nan 0.000 0.443 166 L N 2.128 123.137 121.223 -0.356 0.000 2.436 166 L HA 0.571 4.912 4.340 0.000 0.000 0.268 166 L C -1.653 175.086 176.870 -0.218 0.000 0.974 166 L CA 0.186 54.882 54.840 -0.241 0.000 0.826 166 L CB 2.407 44.430 42.059 -0.059 0.000 1.291 166 L HN 0.683 nan 8.230 nan 0.000 0.406 167 T N 5.650 120.114 114.554 -0.151 0.000 2.886 167 T HA 0.776 5.126 4.350 0.000 0.000 0.292 167 T C -0.899 173.777 174.700 -0.041 0.000 1.012 167 T CA -0.441 61.607 62.100 -0.087 0.000 0.982 167 T CB 1.413 70.236 68.868 -0.074 0.000 1.018 167 T HN 0.597 nan 8.240 nan 0.000 0.451 168 L N 1.736 122.956 121.223 -0.005 0.000 2.465 168 L HA 0.616 4.956 4.340 0.000 0.000 0.257 168 L C -0.838 176.049 176.870 0.029 0.000 0.988 168 L CA -0.952 53.902 54.840 0.023 0.000 0.827 168 L CB 2.698 44.789 42.059 0.053 0.000 1.397 168 L HN 0.351 nan 8.230 nan 0.000 0.410 169 K N 2.939 123.361 120.400 0.036 0.000 2.376 169 K HA 0.677 4.997 4.320 0.000 0.000 0.257 169 K C -1.819 174.816 176.600 0.058 0.000 0.939 169 K CA -0.557 55.755 56.287 0.041 0.000 0.809 169 K CB 1.609 34.125 32.500 0.026 0.000 1.121 169 K HN 0.482 nan 8.250 nan 0.000 0.425 170 L N 5.904 127.161 121.223 0.057 0.000 2.372 170 L HA 0.459 4.800 4.340 0.000 0.000 0.274 170 L C -0.483 176.468 176.870 0.135 0.000 0.988 170 L CA -0.859 54.055 54.840 0.122 0.000 0.833 170 L CB 1.495 43.678 42.059 0.207 0.000 1.236 170 L HN 0.423 nan 8.230 nan 0.000 0.410 171 I N 1.359 122.053 120.570 0.207 0.000 2.498 171 I HA 0.176 4.346 4.170 0.000 0.000 0.301 171 I C 0.176 176.518 176.117 0.374 0.000 0.984 171 I CA -0.667 60.783 61.300 0.250 0.000 1.204 171 I CB 1.764 39.844 38.000 0.134 0.000 1.362 171 I HN 0.619 nan 8.210 nan 0.000 0.471 172 C N 6.326 125.880 119.300 0.424 0.000 2.158 172 C HA 0.209 4.669 4.460 0.000 0.000 0.350 172 C C 1.939 177.046 174.990 0.195 0.000 1.064 172 C CA -0.110 59.093 59.018 0.308 0.000 1.507 172 C CB -1.525 26.375 27.740 0.267 0.000 1.934 172 C HN 1.015 nan 8.230 nan 0.000 0.479 173 T N 1.033 115.683 114.554 0.160 0.000 2.699 173 T HA -0.239 4.111 4.350 0.000 0.000 0.268 173 T C 1.524 176.281 174.700 0.094 0.000 1.036 173 T CA 2.378 64.542 62.100 0.108 0.000 1.147 173 T CB -0.876 68.043 68.868 0.085 0.000 0.862 173 T HN 0.841 nan 8.240 nan 0.000 0.446 174 T N -0.945 113.674 114.554 0.107 0.000 3.308 174 T HA 0.466 4.816 4.350 0.000 0.000 0.255 174 T C 1.364 176.112 174.700 0.080 0.000 1.162 174 T CA 0.388 62.543 62.100 0.091 0.000 1.031 174 T CB -1.020 67.915 68.868 0.111 0.000 0.973 174 T HN 1.146 nan 8.240 nan 0.000 0.544 175 G N 1.310 110.159 108.800 0.082 0.000 2.601 175 G HA2 -0.162 3.799 3.960 0.000 0.000 0.224 175 G HA3 -0.162 3.799 3.960 0.000 0.000 0.224 175 G C -0.646 174.288 174.900 0.058 0.000 1.171 175 G CA -0.449 44.689 45.100 0.063 0.000 1.009 175 G HN 0.609 nan 8.290 nan 0.000 0.589 176 K N 0.552 120.966 120.400 0.023 0.000 2.447 176 K HA 0.474 4.794 4.320 0.000 0.000 0.281 176 K C 0.339 176.897 176.600 -0.070 0.000 1.031 176 K CA -0.254 56.027 56.287 -0.010 0.000 1.019 176 K CB 0.446 32.918 32.500 -0.046 0.000 0.918 176 K HN 0.691 nan 8.250 nan 0.000 0.476 177 L N 8.119 129.269 121.223 -0.122 0.000 2.477 177 L HA 0.194 4.534 4.340 0.000 0.000 0.272 177 L C -1.758 174.897 176.870 -0.357 0.000 1.157 177 L CA -0.983 53.618 54.840 -0.399 0.000 0.889 177 L CB 0.740 42.414 42.059 -0.642 0.000 1.158 177 L HN 0.652 nan 8.230 nan 0.000 0.473 178 P HA 0.064 nan 4.420 nan 0.000 0.253 178 P C -0.817 176.157 177.300 -0.543 0.000 1.260 178 P CA 0.273 63.150 63.100 -0.372 0.000 0.800 178 P CB 0.101 31.609 31.700 -0.320 0.000 1.162 179 V N -5.664 113.824 119.914 -0.710 0.000 3.130 179 V HA 0.763 4.883 4.120 0.000 0.000 0.310 179 V C -3.158 172.545 176.094 -0.652 0.000 1.158 179 V CA -3.312 58.553 62.300 -0.724 0.000 1.029 179 V CB 1.817 33.307 31.823 -0.555 0.000 1.057 179 V HN -0.356 nan 8.190 nan 0.000 0.436 180 P HA 0.277 nan 4.420 nan 0.000 0.275 180 P C -0.151 177.021 177.300 -0.213 0.000 1.227 180 P CA 0.026 62.976 63.100 -0.249 0.000 0.781 180 P CB 0.491 32.101 31.700 -0.150 0.000 0.906 181 W N 3.292 124.617 121.300 0.041 0.000 2.321 181 W HA -0.139 4.521 4.660 0.000 0.000 0.306 181 W C -0.676 175.867 176.519 0.039 0.000 1.217 181 W CA 1.738 59.133 57.345 0.084 0.000 1.257 181 W CB -2.732 26.879 29.460 0.252 0.000 1.145 181 W HN 0.523 nan 8.180 nan 0.000 0.509 182 P HA -0.224 nan 4.420 nan 0.000 0.217 182 P C 1.661 178.996 177.300 0.057 0.000 1.148 182 P CA 3.026 66.181 63.100 0.093 0.000 0.828 182 P CB -0.568 31.124 31.700 -0.013 0.000 0.783 183 T N -3.924 110.585 114.554 -0.074 0.000 3.035 183 T HA 0.001 4.352 4.350 0.000 0.000 0.268 183 T C 1.472 176.394 174.700 0.370 0.000 1.109 183 T CA 0.771 62.939 62.100 0.113 0.000 1.119 183 T CB -0.905 67.998 68.868 0.058 0.000 0.900 183 T HN 0.069 nan 8.240 nan 0.000 0.503 184 L N 0.317 121.677 121.223 0.228 0.000 2.616 184 L HA 0.261 4.602 4.340 0.000 0.000 0.229 184 L C 2.462 179.482 176.870 0.250 0.000 1.110 184 L CA -0.163 54.805 54.840 0.213 0.000 0.884 184 L CB -0.110 42.001 42.059 0.087 0.000 1.115 184 L HN 0.093 nan 8.230 nan 0.000 0.481 185 V N 0.734 120.810 119.914 0.270 0.000 2.231 185 V HA -0.366 3.754 4.120 0.000 0.000 0.248 185 V C 2.796 179.012 176.094 0.203 0.000 1.054 185 V CA 2.880 65.319 62.300 0.232 0.000 1.015 185 V CB -1.112 30.834 31.823 0.204 0.000 0.638 185 V HN 0.682 nan 8.190 nan 0.000 0.444 186 T N -2.815 111.879 114.554 0.234 0.000 2.803 186 T HA -0.238 4.112 4.350 0.000 0.000 0.269 186 T C 1.691 176.518 174.700 0.211 0.000 1.052 186 T CA 2.130 64.353 62.100 0.206 0.000 1.136 186 T CB -0.733 68.355 68.868 0.367 0.000 0.864 186 T HN 0.512 nan 8.240 nan 0.000 0.467 187 T N 1.865 116.552 114.554 0.221 0.000 2.770 187 T HA 0.267 4.617 4.350 0.000 0.000 0.258 187 T C 1.070 175.860 174.700 0.151 0.000 1.039 187 T CA 0.354 62.558 62.100 0.174 0.000 1.143 187 T CB -0.379 68.573 68.868 0.139 0.000 0.866 187 T HN 0.287 nan 8.240 nan 0.000 0.428 193 K N -0.165 120.176 120.400 -0.099 0.000 2.459 193 K HA 0.025 4.345 4.320 0.000 0.000 0.193 193 K C 1.700 178.038 176.600 -0.437 0.000 1.030 193 K CA 0.991 57.043 56.287 -0.391 0.000 1.026 193 K CB 0.130 32.029 32.500 -1.002 0.000 0.809 193 K HN 0.802 nan 8.250 nan 0.000 0.504 194 C N -0.495 118.624 119.300 -0.302 0.000 2.472 194 C HA 0.104 4.564 4.460 0.000 0.000 0.278 194 C C 1.498 176.107 174.990 -0.635 0.000 1.447 194 C CA -0.373 58.367 59.018 -0.464 0.000 1.773 194 C CB -1.381 26.049 27.740 -0.517 0.000 1.793 194 C HN 0.140 nan 8.230 nan 0.000 0.544 195 F N 1.959 121.836 119.950 -0.121 0.000 2.660 195 F HA 0.502 5.029 4.527 0.000 0.000 0.302 195 F C 1.652 177.411 175.800 -0.069 0.000 1.103 195 F CA -0.696 57.270 58.000 -0.058 0.000 1.340 195 F CB -0.965 38.048 39.000 0.022 0.000 1.048 195 F HN 0.201 nan 8.300 nan 0.000 0.551 196 A N 0.851 123.684 122.820 0.022 0.000 2.466 196 A HA 0.196 4.517 4.320 0.000 0.000 0.238 196 A C 0.862 178.485 177.584 0.065 0.000 1.074 196 A CA -0.361 51.658 52.037 -0.030 0.000 0.774 196 A CB 0.217 19.184 19.000 -0.054 0.000 1.015 196 A HN 0.257 nan 8.150 nan 0.000 0.498 197 R N 1.572 122.064 120.500 -0.012 0.000 2.235 197 R HA 0.195 4.535 4.340 0.000 0.000 0.338 197 R C -1.585 174.685 176.300 -0.049 0.000 1.087 197 R CA -0.012 56.097 56.100 0.015 0.000 0.948 197 R CB -0.017 30.279 30.300 -0.007 0.000 1.099 197 R HN 0.694 nan 8.270 nan 0.000 0.483 198 Y N 5.559 125.812 120.300 -0.079 0.000 2.365 198 Y HA 0.214 4.765 4.550 0.001 0.000 0.340 198 Y C -1.652 174.171 175.900 -0.129 0.000 1.016 198 Y CA -2.142 55.887 58.100 -0.118 0.000 1.196 198 Y CB 0.903 39.301 38.460 -0.104 0.000 1.167 198 Y HN 0.485 nan 8.280 nan 0.000 0.509 199 P HA -0.027 nan 4.420 nan 0.000 0.268 199 P C 0.397 177.611 177.300 -0.143 0.000 1.204 199 P CA 0.104 63.128 63.100 -0.126 0.000 0.768 199 P CB 0.882 32.469 31.700 -0.187 0.000 0.842 200 D N 2.216 122.608 120.400 -0.014 0.000 2.192 200 D HA -0.284 4.356 4.640 0.000 0.000 0.189 200 D C 1.462 177.766 176.300 0.007 0.000 1.007 200 D CA 2.163 56.174 54.000 0.018 0.000 0.859 200 D CB -0.767 40.068 40.800 0.059 0.000 0.936 200 D HN 0.731 nan 8.370 nan 0.000 0.447 201 H N 0.551 119.641 119.070 0.033 0.000 2.539 201 H HA -0.074 4.483 4.556 0.001 0.000 0.292 201 H C 1.684 177.051 175.328 0.064 0.000 1.069 201 H CA 1.506 57.575 56.048 0.035 0.000 1.244 201 H CB -0.469 29.302 29.762 0.015 0.000 1.365 201 H HN 0.353 nan 8.280 nan 0.000 0.575 202 M N -1.676 117.740 119.600 -0.307 0.000 2.540 202 M HA 0.369 4.849 4.480 0.000 0.000 0.404 202 M C 0.632 176.980 176.300 0.079 0.000 1.133 202 M CA -0.301 54.969 55.300 -0.049 0.000 0.900 202 M CB 0.714 33.169 32.600 -0.242 0.000 1.540 202 M HN -0.052 nan 8.290 nan 0.000 0.539 203 K N 2.258 122.666 120.400 0.014 0.000 2.616 203 K HA -0.066 4.255 4.320 0.000 0.000 0.192 203 K C 1.263 177.822 176.600 -0.069 0.000 1.031 203 K CA 1.062 57.352 56.287 0.004 0.000 1.004 203 K CB 0.074 32.577 32.500 0.005 0.000 0.810 203 K HN 0.728 nan 8.250 nan 0.000 0.497 204 Q N -1.918 117.838 119.800 -0.073 0.000 2.188 204 Q HA 0.078 4.418 4.340 0.000 0.000 0.212 204 Q C 0.143 175.918 176.000 -0.374 0.000 0.846 204 Q CA 0.149 55.831 55.803 -0.201 0.000 0.989 204 Q CB 0.383 28.997 28.738 -0.207 0.000 1.114 204 Q HN 0.262 nan 8.270 nan 0.000 0.488 205 H N -0.206 118.774 119.070 -0.149 0.000 2.674 205 H HA 0.138 4.694 4.556 0.001 0.000 0.274 205 H C -0.389 174.752 175.328 -0.310 0.000 1.121 205 H CA -0.187 55.767 56.048 -0.157 0.000 1.132 205 H CB 0.848 30.497 29.762 -0.188 0.000 1.606 205 H HN 0.290 nan 8.280 nan 0.000 0.558 206 D N 1.200 121.304 120.400 -0.493 0.000 2.619 206 D HA -0.058 4.582 4.640 0.000 0.000 0.224 206 D C 1.202 177.242 176.300 -0.434 0.000 1.133 206 D CA -0.459 52.975 54.000 -0.944 0.000 1.017 206 D CB -0.588 39.635 40.800 -0.962 0.000 1.077 206 D HN 0.167 nan 8.370 nan 0.000 0.503 207 F N 2.572 122.219 119.950 -0.505 0.000 2.065 207 F HA -0.297 4.231 4.527 0.000 0.000 0.298 207 F C 1.207 176.714 175.800 -0.489 0.000 1.112 207 F CA 1.658 59.347 58.000 -0.518 0.000 1.212 207 F CB -0.295 38.295 39.000 -0.683 0.000 0.975 207 F HN 0.148 nan 8.300 nan 0.000 0.476 208 F N 1.131 121.027 119.950 -0.091 0.000 2.027 208 F HA -0.269 4.258 4.527 0.000 0.000 0.297 208 F C 2.460 178.160 175.800 -0.168 0.000 1.129 208 F CA 2.227 60.118 58.000 -0.181 0.000 1.195 208 F CB -1.328 37.607 39.000 -0.107 0.000 0.960 208 F HN -0.124 nan 8.300 nan 0.000 0.485 209 K N 0.336 120.675 120.400 -0.102 0.000 2.097 209 K HA -0.157 4.163 4.320 0.000 0.000 0.206 209 K C 2.342 178.933 176.600 -0.015 0.000 1.049 209 K CA 1.621 57.836 56.287 -0.121 0.000 0.933 209 K CB -0.517 31.826 32.500 -0.262 0.000 0.717 209 K HN 0.380 nan 8.250 nan 0.000 0.442 210 S N 1.247 116.844 115.700 -0.172 0.000 2.383 210 S HA -0.162 4.308 4.470 0.000 0.000 0.229 210 S C 2.173 176.665 174.600 -0.180 0.000 1.030 210 S CA 1.167 59.259 58.200 -0.179 0.000 1.002 210 S CB -0.334 62.711 63.200 -0.257 0.000 0.829 210 S HN 0.291 nan 8.310 nan 0.000 0.467 211 A N 0.660 123.300 122.820 -0.301 0.000 2.239 211 A HA 0.358 4.678 4.320 0.000 0.000 0.209 211 A C 1.116 178.701 177.584 0.002 0.000 1.171 211 A CA 0.442 52.347 52.037 -0.220 0.000 0.768 211 A CB -0.410 18.375 19.000 -0.358 0.000 0.790 211 A HN 0.531 nan 8.150 nan 0.000 0.478 212 M N 0.467 120.120 119.600 0.089 0.000 2.495 212 M HA 0.244 4.724 4.480 0.000 0.000 0.346 212 M C -2.293 174.118 176.300 0.184 0.000 1.251 212 M CA -1.752 53.691 55.300 0.239 0.000 1.249 212 M CB 0.889 33.784 32.600 0.492 0.000 1.229 212 M HN 0.113 nan 8.290 nan 0.000 0.450 213 P HA 0.220 nan 4.420 nan 0.000 0.220 213 P C 0.821 178.234 177.300 0.187 0.000 1.051 213 P CA 0.372 63.552 63.100 0.134 0.000 1.049 213 P CB 0.814 32.505 31.700 -0.014 0.000 0.926 214 E N 0.299 120.557 120.200 0.096 0.000 2.038 214 E HA 0.193 4.543 4.350 0.000 0.000 0.195 214 E C 1.153 177.789 176.600 0.061 0.000 1.000 214 E CA 1.897 58.338 56.400 0.069 0.000 0.803 214 E CB -0.608 29.117 29.700 0.042 0.000 0.750 214 E HN 0.336 nan 8.360 nan 0.000 0.448 215 G N -1.216 107.622 108.800 0.063 0.000 2.409 215 G HA2 -0.068 3.893 3.960 0.000 0.000 0.421 215 G HA3 -0.068 3.893 3.960 0.000 0.000 0.421 215 G C -1.406 173.546 174.900 0.087 0.000 1.259 215 G CA -0.547 44.563 45.100 0.017 0.000 1.011 215 G HN 0.261 nan 8.290 nan 0.000 0.497 216 Y N -2.380 117.977 120.300 0.094 0.000 2.576 216 Y HA 0.808 5.358 4.550 0.001 0.000 0.346 216 Y C -0.020 175.974 175.900 0.157 0.000 1.018 216 Y CA -1.632 56.566 58.100 0.163 0.000 1.050 216 Y CB 1.289 39.940 38.460 0.319 0.000 1.280 216 Y HN 0.645 nan 8.280 nan 0.000 0.474 217 V N 2.391 122.524 119.914 0.366 0.000 2.509 217 V HA 0.316 4.436 4.120 0.000 0.000 0.284 217 V C -0.483 175.845 176.094 0.389 0.000 1.047 217 V CA -0.531 61.926 62.300 0.261 0.000 0.952 217 V CB 1.293 33.221 31.823 0.175 0.000 0.988 217 V HN 0.848 nan 8.190 nan 0.000 0.469 218 Q N 3.284 123.275 119.800 0.318 0.000 2.339 218 Q HA 0.452 4.792 4.340 0.000 0.000 0.268 218 Q C -0.869 175.243 176.000 0.186 0.000 1.027 218 Q CA -0.402 55.587 55.803 0.310 0.000 0.759 218 Q CB 1.429 30.398 28.738 0.386 0.000 1.244 218 Q HN 0.804 nan 8.270 nan 0.000 0.464 219 E N 2.991 123.281 120.200 0.150 0.000 2.195 219 E HA 0.574 4.924 4.350 0.000 0.000 0.271 219 E C -0.985 175.669 176.600 0.090 0.000 0.923 219 E CA -0.725 55.735 56.400 0.100 0.000 0.790 219 E CB 1.834 31.582 29.700 0.081 0.000 1.155 219 E HN 0.404 nan 8.360 nan 0.000 0.402 220 R N 0.890 121.422 120.500 0.054 0.000 2.707 220 R HA 0.445 4.785 4.340 0.000 0.000 0.272 220 R C -1.322 174.944 176.300 -0.057 0.000 1.011 220 R CA -0.746 55.364 56.100 0.018 0.000 0.893 220 R CB 2.460 32.770 30.300 0.017 0.000 1.233 220 R HN 0.442 nan 8.270 nan 0.000 0.464 221 T N 2.499 116.970 114.554 -0.138 0.000 2.824 221 T HA 0.554 4.904 4.350 0.000 0.000 0.282 221 T C -0.113 174.262 174.700 -0.540 0.000 0.993 221 T CA -0.540 61.342 62.100 -0.364 0.000 0.967 221 T CB 1.250 69.805 68.868 -0.522 0.000 0.960 221 T HN 0.311 nan 8.240 nan 0.000 0.441 222 I N 3.228 123.425 120.570 -0.622 0.000 2.389 222 I HA 0.435 4.605 4.170 0.000 0.000 0.288 222 I C -1.069 174.566 176.117 -0.803 0.000 0.999 222 I CA -0.821 59.997 61.300 -0.803 0.000 1.129 222 I CB 1.208 38.668 38.000 -0.901 0.000 1.288 222 I HN 0.521 nan 8.210 nan 0.000 0.444 223 F N 5.907 125.627 119.950 -0.384 0.000 2.404 223 F HA 0.455 4.982 4.527 0.000 0.000 0.354 223 F C -0.219 175.342 175.800 -0.399 0.000 1.122 223 F CA -0.565 57.274 58.000 -0.267 0.000 1.080 223 F CB 0.710 39.650 39.000 -0.100 0.000 1.131 223 F HN 0.181 nan 8.300 nan 0.000 0.471 224 F N 2.382 122.321 119.950 -0.018 0.000 2.411 224 F HA 0.329 4.856 4.527 0.000 0.000 0.355 224 F C 0.580 176.369 175.800 -0.019 0.000 1.117 224 F CA -1.119 56.867 58.000 -0.022 0.000 1.139 224 F CB 0.851 39.819 39.000 -0.053 0.000 1.120 224 F HN 0.287 nan 8.300 nan 0.000 0.493 225 K N 3.391 123.873 120.400 0.137 0.000 2.504 225 K HA -0.065 4.255 4.320 0.000 0.000 0.278 225 K C 0.082 176.719 176.600 0.062 0.000 1.025 225 K CA 0.635 56.965 56.287 0.073 0.000 1.093 225 K CB -0.161 32.373 32.500 0.058 0.000 0.873 225 K HN 0.656 nan 8.250 nan 0.000 0.483 226 D N 1.571 121.984 120.400 0.020 0.000 3.012 226 D HA -0.215 4.425 4.640 0.000 0.000 0.222 226 D C -0.409 175.888 176.300 -0.004 0.000 1.167 226 D CA 1.543 55.547 54.000 0.006 0.000 0.854 226 D CB -0.850 39.959 40.800 0.016 0.000 1.107 226 D HN 0.713 nan 8.370 nan 0.000 0.421 227 D N -2.161 118.225 120.400 -0.024 0.000 2.921 227 D HA 0.574 5.214 4.640 0.000 0.000 0.329 227 D C 0.835 176.944 176.300 -0.318 0.000 1.293 227 D CA 0.170 54.104 54.000 -0.110 0.000 0.964 227 D CB 0.710 41.485 40.800 -0.042 0.000 1.435 227 D HN -0.006 nan 8.370 nan 0.000 0.548 228 G N -0.473 107.774 108.800 -0.921 0.000 2.479 228 G HA2 0.385 4.345 3.960 0.000 0.000 0.275 228 G HA3 0.385 4.345 3.960 0.000 0.000 0.275 228 G C -0.183 174.171 174.900 -0.911 0.000 1.421 228 G CA 0.024 44.254 45.100 -1.450 0.000 1.059 228 G HN 0.648 nan 8.290 nan 0.000 0.535 229 N N -2.991 115.392 118.700 -0.527 0.000 2.262 229 N HA 0.449 5.189 4.740 0.000 0.000 0.295 229 N C -1.747 174.010 175.510 0.411 0.000 1.161 229 N CA -0.850 52.203 53.050 0.005 0.000 0.767 229 N CB 1.491 39.979 38.487 0.001 0.000 1.499 229 N HN 0.314 nan 8.380 nan 0.000 0.476 230 Y N 0.251 120.708 120.300 0.261 0.000 2.387 230 Y HA 0.529 5.079 4.550 0.001 0.000 0.330 230 Y C 0.056 175.932 175.900 -0.040 0.000 1.133 230 Y CA -0.923 57.283 58.100 0.177 0.000 1.152 230 Y CB 1.519 40.084 38.460 0.176 0.000 1.215 230 Y HN 0.485 nan 8.280 nan 0.000 0.466 231 K N 1.196 121.694 120.400 0.162 0.000 2.397 231 K HA 0.614 4.934 4.320 0.000 0.000 0.253 231 K C -1.006 175.607 176.600 0.021 0.000 0.932 231 K CA -0.693 55.618 56.287 0.040 0.000 0.795 231 K CB 1.798 34.315 32.500 0.028 0.000 1.159 231 K HN 0.733 nan 8.250 nan 0.000 0.424 232 T N -0.107 114.454 114.554 0.012 0.000 2.921 232 T HA 0.464 4.814 4.350 0.000 0.000 0.297 232 T C -0.745 173.971 174.700 0.026 0.000 1.013 232 T CA -0.974 61.132 62.100 0.009 0.000 0.990 232 T CB 1.418 70.299 68.868 0.023 0.000 1.023 232 T HN 0.461 nan 8.240 nan 0.000 0.447 233 R N 1.743 122.255 120.500 0.019 0.000 2.437 233 R HA 0.766 5.106 4.340 0.000 0.000 0.310 233 R C -1.159 175.162 176.300 0.036 0.000 0.955 233 R CA -0.613 55.508 56.100 0.036 0.000 0.851 233 R CB 1.571 31.887 30.300 0.026 0.000 1.161 233 R HN 0.973 nan 8.270 nan 0.000 0.446 234 A N 3.583 126.441 122.820 0.062 0.000 2.475 234 A HA 0.477 4.797 4.320 0.000 0.000 0.301 234 A C -1.263 176.351 177.584 0.050 0.000 1.059 234 A CA -0.749 51.321 52.037 0.054 0.000 0.710 234 A CB 1.720 20.767 19.000 0.078 0.000 1.288 234 A HN 0.736 nan 8.150 nan 0.000 0.408 235 E N 0.999 121.202 120.200 0.004 0.000 2.165 235 E HA 0.492 4.842 4.350 0.000 0.000 0.266 235 E C -1.398 175.132 176.600 -0.117 0.000 0.889 235 E CA -0.673 55.706 56.400 -0.036 0.000 0.756 235 E CB 2.244 31.932 29.700 -0.020 0.000 1.131 235 E HN 0.339 nan 8.360 nan 0.000 0.411 236 V N 4.640 124.390 119.914 -0.275 0.000 2.326 236 V HA 0.380 4.500 4.120 0.000 0.000 0.281 236 V C -0.113 175.726 176.094 -0.426 0.000 1.015 236 V CA -0.518 61.522 62.300 -0.434 0.000 0.823 236 V CB 0.508 31.864 31.823 -0.778 0.000 1.009 236 V HN 0.665 nan 8.190 nan 0.000 0.436 237 K N 3.124 123.363 120.400 -0.268 0.000 2.571 237 K HA 0.645 4.965 4.320 0.000 0.000 0.289 237 K C -1.637 174.846 176.600 -0.194 0.000 1.028 237 K CA -0.950 55.245 56.287 -0.154 0.000 0.895 237 K CB 1.624 34.092 32.500 -0.054 0.000 1.534 237 K HN 0.159 nan 8.250 nan 0.000 0.421 238 F N 1.291 121.221 119.950 -0.032 0.000 2.394 238 F HA 0.299 4.827 4.527 0.000 0.000 0.340 238 F C -0.155 175.634 175.800 -0.019 0.000 1.105 238 F CA 0.036 58.020 58.000 -0.027 0.000 1.124 238 F CB 1.636 40.610 39.000 -0.043 0.000 1.145 238 F HN 0.451 nan 8.300 nan 0.000 0.505 239 E N 2.515 122.826 120.200 0.185 0.000 2.331 239 E HA 0.453 4.804 4.350 0.000 0.000 0.243 239 E C 0.457 177.132 176.600 0.125 0.000 0.925 239 E CA -0.186 56.283 56.400 0.116 0.000 0.760 239 E CB 1.185 30.917 29.700 0.053 0.000 1.254 239 E HN 0.857 nan 8.360 nan 0.000 0.419 240 G N 4.098 112.963 108.800 0.109 0.000 2.536 240 G HA2 -0.350 3.611 3.960 0.000 0.000 0.277 240 G HA3 -0.350 3.611 3.960 0.000 0.000 0.277 240 G C 0.139 175.108 174.900 0.115 0.000 1.155 240 G CA 0.427 45.574 45.100 0.079 0.000 0.960 240 G HN 0.645 nan 8.290 nan 0.000 0.544 241 D N -0.281 120.200 120.400 0.136 0.000 2.599 241 D HA 0.424 5.064 4.640 0.000 0.000 0.249 241 D C 0.455 176.954 176.300 0.331 0.000 1.313 241 D CA 0.530 54.655 54.000 0.208 0.000 0.815 241 D CB 0.174 40.992 40.800 0.029 0.000 1.077 241 D HN 0.486 nan 8.370 nan 0.000 0.492 242 T N 1.483 116.183 114.554 0.243 0.000 2.806 242 T HA 0.218 4.568 4.350 0.000 0.000 0.290 242 T C -0.095 174.604 174.700 -0.001 0.000 0.966 242 T CA -0.682 61.496 62.100 0.131 0.000 1.060 242 T CB 1.223 70.134 68.868 0.071 0.000 0.927 242 T HN 0.135 nan 8.240 nan 0.000 0.485 243 L N 5.567 126.682 121.223 -0.180 0.000 2.313 243 L HA 0.432 4.772 4.340 0.000 0.000 0.282 243 L C -0.602 176.149 176.870 -0.199 0.000 1.092 243 L CA -0.019 54.514 54.840 -0.511 0.000 0.831 243 L CB 0.621 42.458 42.059 -0.371 0.000 1.159 243 L HN 0.380 nan 8.230 nan 0.000 0.442 244 V N 5.632 125.416 119.914 -0.217 0.000 2.483 244 V HA 0.373 4.493 4.120 0.000 0.000 0.295 244 V C -0.125 175.910 176.094 -0.097 0.000 1.035 244 V CA -0.801 61.440 62.300 -0.099 0.000 0.896 244 V CB 2.027 33.812 31.823 -0.063 0.000 0.986 244 V HN 0.812 nan 8.190 nan 0.000 0.447 245 N N 3.912 122.590 118.700 -0.037 0.000 2.524 245 N HA 0.376 5.116 4.740 0.000 0.000 0.261 245 N C -0.759 174.752 175.510 0.002 0.000 0.998 245 N CA -0.462 52.576 53.050 -0.020 0.000 0.915 245 N CB 1.076 39.577 38.487 0.023 0.000 1.187 245 N HN 0.624 nan 8.380 nan 0.000 0.507 246 R N 3.969 124.463 120.500 -0.010 0.000 2.360 246 R HA 0.518 4.858 4.340 0.000 0.000 0.318 246 R C -1.028 175.272 176.300 -0.000 0.000 0.950 246 R CA -0.571 55.527 56.100 -0.003 0.000 0.837 246 R CB 0.473 30.767 30.300 -0.011 0.000 1.165 246 R HN 0.521 nan 8.270 nan 0.000 0.458 247 I N 2.431 123.000 120.570 -0.002 0.000 2.530 247 I HA 0.290 4.460 4.170 0.000 0.000 0.297 247 I C -0.219 175.872 176.117 -0.044 0.000 1.011 247 I CA -0.671 60.623 61.300 -0.010 0.000 1.107 247 I CB 2.047 40.048 38.000 0.002 0.000 1.285 247 I HN 0.298 nan 8.210 nan 0.000 0.436 248 E N 5.630 125.802 120.200 -0.048 0.000 2.151 248 E HA 0.499 4.849 4.350 0.000 0.000 0.275 248 E C -1.207 175.333 176.600 -0.099 0.000 0.936 248 E CA -0.604 55.746 56.400 -0.082 0.000 0.777 248 E CB 2.449 32.115 29.700 -0.058 0.000 1.108 248 E HN 0.462 nan 8.360 nan 0.000 0.401 249 L N 3.097 124.217 121.223 -0.172 0.000 2.362 249 L HA 0.469 4.809 4.340 0.000 0.000 0.275 249 L C -0.914 175.842 176.870 -0.190 0.000 0.998 249 L CA -0.747 53.977 54.840 -0.193 0.000 0.820 249 L CB 1.256 43.145 42.059 -0.282 0.000 1.270 249 L HN 0.229 nan 8.230 nan 0.000 0.415 250 K N 3.528 123.873 120.400 -0.092 0.000 2.426 250 K HA 0.760 5.080 4.320 0.000 0.000 0.254 250 K C -0.880 175.779 176.600 0.098 0.000 0.936 250 K CA -0.347 55.925 56.287 -0.025 0.000 0.801 250 K CB 2.012 34.511 32.500 -0.000 0.000 1.139 250 K HN 0.618 nan 8.250 nan 0.000 0.424 251 G N 4.820 113.714 108.800 0.157 0.000 2.530 251 G HA2 0.676 4.636 3.960 0.000 0.000 0.316 251 G HA3 0.676 4.636 3.960 0.000 0.000 0.316 251 G C -0.807 174.351 174.900 0.430 0.000 1.298 251 G CA -0.848 44.508 45.100 0.428 0.000 0.948 251 G HN 0.719 nan 8.290 nan 0.000 0.486 252 I N -0.520 120.363 120.570 0.521 0.000 3.074 252 I HA 0.878 5.048 4.170 0.000 0.000 0.310 252 I C 0.929 177.180 176.117 0.225 0.000 1.153 252 I CA -0.839 60.672 61.300 0.350 0.000 0.993 252 I CB 2.413 40.519 38.000 0.177 0.000 1.237 252 I HN 1.055 nan 8.210 nan 0.000 0.443 253 G N 1.756 110.634 108.800 0.130 0.000 2.175 253 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 253 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 253 G C -0.310 174.525 174.900 -0.109 0.000 0.982 253 G CA -0.248 44.825 45.100 -0.045 0.000 0.641 253 G HN 0.530 nan 8.290 nan 0.000 0.527 254 F N 1.445 121.425 119.950 0.049 0.000 2.411 254 F HA 0.589 5.116 4.527 0.000 0.000 0.350 254 F C 0.905 176.716 175.800 0.018 0.000 1.114 254 F CA -0.689 57.321 58.000 0.017 0.000 1.135 254 F CB 1.129 40.128 39.000 -0.002 0.000 1.120 254 F HN -0.159 nan 8.300 nan 0.000 0.495 255 K N 2.896 123.382 120.400 0.144 0.000 2.412 255 K HA 0.041 4.361 4.320 0.000 0.000 0.281 255 K C 0.924 177.588 176.600 0.107 0.000 1.027 255 K CA -0.076 56.270 56.287 0.099 0.000 0.989 255 K CB 0.373 32.905 32.500 0.054 0.000 0.935 255 K HN 0.462 nan 8.250 nan 0.000 0.475 256 E N 2.000 122.258 120.200 0.097 0.000 2.501 256 E HA -0.190 4.161 4.350 0.000 0.000 0.203 256 E C 0.225 176.849 176.600 0.040 0.000 1.072 256 E CA 1.020 57.468 56.400 0.080 0.000 0.885 256 E CB -0.050 29.705 29.700 0.092 0.000 0.813 256 E HN 0.694 nan 8.360 nan 0.000 0.556 257 D N -1.229 119.194 120.400 0.038 0.000 2.562 257 D HA 0.045 4.686 4.640 0.000 0.000 0.246 257 D C 0.831 177.143 176.300 0.020 0.000 1.347 257 D CA -0.146 53.869 54.000 0.025 0.000 0.800 257 D CB -0.221 40.594 40.800 0.026 0.000 1.111 257 D HN -0.050 nan 8.370 nan 0.000 0.508 258 G N 0.981 109.796 108.800 0.024 0.000 2.683 258 G HA2 -0.019 3.941 3.960 0.000 0.000 0.260 258 G HA3 -0.019 3.941 3.960 0.000 0.000 0.260 258 G C 1.051 175.945 174.900 -0.010 0.000 1.238 258 G CA -0.379 44.732 45.100 0.018 0.000 0.934 258 G HN 0.115 nan 8.290 nan 0.000 0.534 259 N N -0.309 118.383 118.700 -0.014 0.000 2.223 259 N HA -0.141 4.600 4.740 0.000 0.000 0.185 259 N C 2.094 177.537 175.510 -0.110 0.000 1.016 259 N CA 1.172 54.203 53.050 -0.031 0.000 0.863 259 N CB 0.002 38.488 38.487 -0.001 0.000 0.983 259 N HN 0.414 nan 8.380 nan 0.000 0.429 260 I N 1.386 121.853 120.570 -0.171 0.000 2.141 260 I HA -0.151 4.020 4.170 0.000 0.000 0.236 260 I C 2.405 178.283 176.117 -0.399 0.000 1.071 260 I CA 0.821 61.921 61.300 -0.334 0.000 1.345 260 I CB -0.330 37.401 38.000 -0.447 0.000 1.066 260 I HN -0.028 nan 8.210 nan 0.000 0.406 261 L N 0.196 121.263 121.223 -0.260 0.000 2.217 261 L HA -0.054 4.287 4.340 0.000 0.000 0.211 261 L C 2.248 179.028 176.870 -0.151 0.000 1.107 261 L CA 1.142 55.830 54.840 -0.254 0.000 0.783 261 L CB -0.656 41.338 42.059 -0.108 0.000 0.919 261 L HN 0.389 nan 8.230 nan 0.000 0.442 262 G N -3.015 105.740 108.800 -0.074 0.000 2.880 262 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 262 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 262 G C 0.472 175.449 174.900 0.128 0.000 1.157 262 G CA -0.112 45.011 45.100 0.037 0.000 0.779 262 G HN 0.607 nan 8.290 nan 0.000 0.539 263 H N -1.176 117.841 119.070 -0.089 0.000 2.936 263 H HA -0.131 4.426 4.556 0.000 0.000 0.276 263 H C 1.385 176.692 175.328 -0.035 0.000 1.216 263 H CA 1.153 57.155 56.048 -0.076 0.000 1.132 263 H CB -1.218 28.499 29.762 -0.076 0.000 1.303 263 H HN 0.397 nan 8.280 nan 0.000 0.370 264 K N 0.333 120.757 120.400 0.039 0.000 2.574 264 K HA 0.050 4.370 4.320 0.000 0.000 0.193 264 K C 0.604 177.229 176.600 0.042 0.000 1.035 264 K CA 0.178 56.488 56.287 0.039 0.000 0.982 264 K CB 0.157 32.672 32.500 0.025 0.000 0.795 264 K HN 0.054 nan 8.250 nan 0.000 0.491 265 L N 1.293 122.533 121.223 0.029 0.000 2.375 265 L HA 0.170 4.510 4.340 0.000 0.000 0.271 265 L C 0.093 177.019 176.870 0.093 0.000 1.107 265 L CA -0.300 54.567 54.840 0.045 0.000 0.806 265 L CB 1.127 43.173 42.059 -0.023 0.000 1.146 265 L HN 0.192 nan 8.230 nan 0.000 0.447 266 E N 2.127 122.396 120.200 0.115 0.000 2.202 266 E HA 0.269 4.619 4.350 0.000 0.000 0.272 266 E C -1.528 175.187 176.600 0.192 0.000 0.951 266 E CA -0.721 55.767 56.400 0.148 0.000 0.813 266 E CB 1.238 31.009 29.700 0.119 0.000 1.151 266 E HN 0.441 nan 8.360 nan 0.000 0.398 267 Y N 3.647 123.994 120.300 0.079 0.000 2.327 267 Y HA 0.263 4.813 4.550 0.001 0.000 0.336 267 Y C -0.387 175.554 175.900 0.068 0.000 1.035 267 Y CA -0.070 58.080 58.100 0.084 0.000 1.165 267 Y CB 0.583 39.083 38.460 0.067 0.000 1.181 267 Y HN 0.742 nan 8.280 nan 0.000 0.494 268 N N 1.946 120.579 118.700 -0.112 0.000 4.707 268 N HA -0.178 4.562 4.740 0.000 0.000 0.346 268 N C -0.776 174.763 175.510 0.048 0.000 1.724 268 N CA 1.090 54.131 53.050 -0.016 0.000 2.904 268 N CB -0.217 38.326 38.487 0.093 0.000 0.410 268 N HN 0.770 nan 8.380 nan 0.000 0.805 269 T N 0.433 115.011 114.554 0.040 0.000 2.771 269 T HA 0.393 4.743 4.350 0.000 0.000 0.290 269 T C 1.452 176.185 174.700 0.054 0.000 1.005 269 T CA -0.272 61.857 62.100 0.048 0.000 0.944 269 T CB 1.359 70.249 68.868 0.037 0.000 1.147 269 T HN 0.525 nan 8.240 nan 0.000 0.534 270 R N 0.537 121.066 120.500 0.048 0.000 2.335 270 R HA 0.107 4.447 4.340 0.000 0.000 0.210 270 R C 1.165 177.489 176.300 0.040 0.000 0.892 270 R CA 0.033 56.161 56.100 0.047 0.000 1.048 270 R CB -0.467 29.859 30.300 0.043 0.000 1.067 270 R HN 0.784 nan 8.270 nan 0.000 0.524 271 D N -0.624 119.797 120.400 0.036 0.000 2.324 271 D HA -0.038 4.602 4.640 0.000 0.000 0.235 271 D C -0.378 175.945 176.300 0.037 0.000 1.095 271 D CA -0.053 53.966 54.000 0.032 0.000 0.871 271 D CB 0.222 41.037 40.800 0.024 0.000 0.906 271 D HN -0.090 nan 8.370 nan 0.000 0.522 272 Q N 0.430 120.256 119.800 0.044 0.000 2.243 272 Q HA 0.331 4.671 4.340 0.000 0.000 0.252 272 Q C -0.719 175.319 176.000 0.064 0.000 0.909 272 Q CA -0.813 55.019 55.803 0.049 0.000 0.922 272 Q CB 1.288 30.053 28.738 0.045 0.000 1.215 272 Q HN 0.083 nan 8.270 nan 0.000 0.427 273 L N 2.176 123.447 121.223 0.080 0.000 2.559 273 L HA 0.074 4.414 4.340 0.000 0.000 0.274 273 L C 0.766 177.697 176.870 0.101 0.000 1.205 273 L CA 0.953 55.860 54.840 0.111 0.000 0.907 273 L CB 0.093 42.242 42.059 0.149 0.000 1.153 273 L HN 0.635 nan 8.230 nan 0.000 0.490 274 T N 1.820 116.424 114.554 0.084 0.000 2.788 274 T HA 0.042 4.393 4.350 0.000 0.000 0.287 274 T C 1.271 176.023 174.700 0.087 0.000 1.007 274 T CA -0.197 61.946 62.100 0.071 0.000 1.005 274 T CB 0.587 69.481 68.868 0.043 0.000 1.012 274 T HN 0.808 nan 8.240 nan 0.000 0.530 275 E N 0.594 120.843 120.200 0.082 0.000 2.118 275 E HA -0.190 4.160 4.350 0.000 0.000 0.195 275 E C 1.746 178.390 176.600 0.072 0.000 0.992 275 E CA 1.604 58.062 56.400 0.096 0.000 0.804 275 E CB -0.024 29.720 29.700 0.074 0.000 0.741 275 E HN 0.693 nan 8.360 nan 0.000 0.458 276 E N 0.715 120.935 120.200 0.034 0.000 2.031 276 E HA -0.239 4.111 4.350 0.000 0.000 0.193 276 E C 2.033 178.607 176.600 -0.044 0.000 0.994 276 E CA 1.922 58.320 56.400 -0.004 0.000 0.800 276 E CB -0.128 29.562 29.700 -0.017 0.000 0.752 276 E HN 0.341 nan 8.360 nan 0.000 0.447 277 Q N -0.239 119.524 119.800 -0.061 0.000 2.096 277 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 277 Q C 2.422 178.303 176.000 -0.199 0.000 0.982 277 Q CA 1.795 57.476 55.803 -0.204 0.000 0.850 277 Q CB -0.267 28.415 28.738 -0.093 0.000 0.901 277 Q HN 0.399 nan 8.270 nan 0.000 0.422 278 I N 0.666 121.294 120.570 0.096 0.000 2.226 278 I HA -0.285 3.886 4.170 0.000 0.000 0.245 278 I C 2.452 178.708 176.117 0.233 0.000 1.100 278 I CA 0.938 62.409 61.300 0.286 0.000 1.374 278 I CB -0.447 37.731 38.000 0.297 0.000 1.057 278 I HN 0.167 nan 8.210 nan 0.000 0.413 279 A N 0.675 123.555 122.820 0.100 0.000 1.883 279 A HA -0.258 4.062 4.320 0.000 0.000 0.217 279 A C 2.212 179.793 177.584 -0.005 0.000 1.186 279 A CA 1.979 54.035 52.037 0.032 0.000 0.624 279 A CB -0.655 18.347 19.000 0.004 0.000 0.822 279 A HN 0.474 nan 8.150 nan 0.000 0.444 280 E N -0.861 119.291 120.200 -0.080 0.000 2.051 280 E HA -0.181 4.170 4.350 0.000 0.000 0.192 280 E C 1.731 178.335 176.600 0.006 0.000 0.991 280 E CA 1.459 57.786 56.400 -0.123 0.000 0.799 280 E CB -0.394 29.139 29.700 -0.280 0.000 0.748 280 E HN 0.759 nan 8.360 nan 0.000 0.449 281 F N 1.277 121.369 119.950 0.237 0.000 2.202 281 F HA -0.202 4.326 4.527 0.001 0.000 0.301 281 F C 2.522 178.583 175.800 0.435 0.000 1.082 281 F CA 0.514 58.775 58.000 0.435 0.000 1.313 281 F CB -0.064 39.213 39.000 0.461 0.000 1.024 281 F HN -0.087 nan 8.300 nan 0.000 0.495 282 K N 1.067 121.634 120.400 0.280 0.000 1.985 282 K HA -0.176 4.144 4.320 0.000 0.000 0.210 282 K C 1.902 178.454 176.600 -0.080 0.000 1.047 282 K CA 1.585 57.676 56.287 -0.326 0.000 0.932 282 K CB -0.457 31.721 32.500 -0.535 0.000 0.716 282 K HN 0.293 nan 8.250 nan 0.000 0.439 283 E N 0.079 120.266 120.200 -0.021 0.000 2.086 283 E HA -0.227 4.124 4.350 0.000 0.000 0.200 283 E C 1.919 178.569 176.600 0.083 0.000 1.012 283 E CA 1.414 57.821 56.400 0.010 0.000 0.812 283 E CB -0.147 29.554 29.700 0.001 0.000 0.743 283 E HN 0.380 nan 8.360 nan 0.000 0.453 284 A N 0.942 123.874 122.820 0.186 0.000 1.933 284 A HA -0.194 4.126 4.320 0.000 0.000 0.218 284 A C 1.967 179.698 177.584 0.245 0.000 1.175 284 A CA 1.170 53.373 52.037 0.276 0.000 0.628 284 A CB -0.762 18.537 19.000 0.498 0.000 0.814 284 A HN 0.325 nan 8.150 nan 0.000 0.444 285 F N 1.192 121.085 119.950 -0.096 0.000 2.069 285 F HA -0.202 4.325 4.527 0.000 0.000 0.298 285 F C 2.608 178.388 175.800 -0.034 0.000 1.113 285 F CA 1.990 59.780 58.000 -0.351 0.000 1.214 285 F CB -0.459 38.306 39.000 -0.392 0.000 0.978 285 F HN 0.205 nan 8.300 nan 0.000 0.474 286 S N 0.992 116.765 115.700 0.122 0.000 2.389 286 S HA -0.274 4.196 4.470 0.000 0.000 0.231 286 S C 2.050 176.624 174.600 -0.043 0.000 1.052 286 S CA 1.850 60.077 58.200 0.044 0.000 1.053 286 S CB -0.775 62.446 63.200 0.033 0.000 0.886 286 S HN 0.424 nan 8.310 nan 0.000 0.456 287 L N -0.592 120.591 121.223 -0.067 0.000 2.129 287 L HA -0.170 4.170 4.340 0.000 0.000 0.212 287 L C 2.007 178.691 176.870 -0.310 0.000 1.087 287 L CA 1.434 56.154 54.840 -0.200 0.000 0.757 287 L CB -0.560 41.336 42.059 -0.271 0.000 0.896 287 L HN 0.321 nan 8.230 nan 0.000 0.434 288 F N -1.054 118.756 119.950 -0.234 0.000 2.262 288 F HA -0.031 4.497 4.527 0.001 0.000 0.292 288 F C 1.425 177.060 175.800 -0.275 0.000 1.081 288 F CA 0.103 57.952 58.000 -0.253 0.000 1.355 288 F CB -0.164 38.636 39.000 -0.334 0.000 1.069 288 F HN -0.082 nan 8.300 nan 0.000 0.506 289 D N 1.304 121.594 120.400 -0.182 0.000 2.662 289 D HA -0.015 4.626 4.640 0.000 0.000 0.228 289 D C 1.325 177.599 176.300 -0.043 0.000 1.093 289 D CA 0.195 54.105 54.000 -0.149 0.000 1.075 289 D CB -0.027 40.690 40.800 -0.139 0.000 1.122 289 D HN -0.101 nan 8.370 nan 0.000 0.475 290 K N 0.871 121.248 120.400 -0.038 0.000 2.074 290 K HA -0.173 4.147 4.320 0.000 0.000 0.209 290 K C 1.051 177.647 176.600 -0.007 0.000 1.048 290 K CA 1.236 57.506 56.287 -0.029 0.000 0.926 290 K CB -0.260 32.222 32.500 -0.030 0.000 0.713 290 K HN 0.497 nan 8.250 nan 0.000 0.444 291 D N -0.680 119.723 120.400 0.004 0.000 2.336 291 D HA 0.077 4.717 4.640 0.000 0.000 0.228 291 D C 0.769 177.092 176.300 0.038 0.000 1.120 291 D CA 0.324 54.334 54.000 0.017 0.000 0.839 291 D CB -0.540 40.269 40.800 0.015 0.000 0.932 291 D HN 0.171 nan 8.370 nan 0.000 0.509 292 G N 2.318 111.152 108.800 0.057 0.000 2.422 292 G HA2 -0.327 3.633 3.960 0.000 0.000 0.301 292 G HA3 -0.327 3.633 3.960 0.000 0.000 0.301 292 G C 0.494 175.460 174.900 0.110 0.000 0.981 292 G CA 0.741 45.909 45.100 0.114 0.000 0.994 292 G HN 0.591 nan 8.290 nan 0.000 0.514 293 D N -1.251 119.193 120.400 0.073 0.000 2.340 293 D HA 0.338 4.979 4.640 0.000 0.000 0.217 293 D C 1.730 178.016 176.300 -0.023 0.000 1.081 293 D CA 0.442 54.459 54.000 0.028 0.000 0.842 293 D CB -0.361 40.455 40.800 0.027 0.000 0.934 293 D HN 1.357 nan 8.370 nan 0.000 0.511 294 G N 0.259 109.056 108.800 -0.005 0.000 2.299 294 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 294 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 294 G C 0.486 175.538 174.900 0.254 0.000 1.027 294 G CA 0.489 45.500 45.100 -0.148 0.000 0.619 294 G HN 0.858 nan 8.290 nan 0.000 0.513 295 T N -0.836 113.853 114.554 0.223 0.000 2.912 295 T HA 0.770 5.120 4.350 0.000 0.000 0.288 295 T C -0.178 174.584 174.700 0.103 0.000 1.030 295 T CA -0.822 61.432 62.100 0.257 0.000 1.020 295 T CB 2.498 71.444 68.868 0.129 0.000 1.056 295 T HN 0.573 nan 8.240 nan 0.000 0.480 296 I N 2.959 123.553 120.570 0.041 0.000 2.336 296 I HA 0.400 4.570 4.170 0.000 0.000 0.292 296 I C 1.013 177.128 176.117 -0.003 0.000 0.991 296 I CA -0.733 60.514 61.300 -0.088 0.000 1.227 296 I CB 1.897 39.766 38.000 -0.219 0.000 1.366 296 I HN 0.946 nan 8.210 nan 0.000 0.466 297 T N -0.220 114.335 114.554 0.003 0.000 2.923 297 T HA 0.221 4.572 4.350 0.000 0.000 0.281 297 T C 1.300 176.013 174.700 0.020 0.000 0.995 297 T CA -0.076 62.034 62.100 0.017 0.000 0.985 297 T CB 1.497 70.376 68.868 0.018 0.000 1.114 297 T HN 0.731 nan 8.240 nan 0.000 0.548 298 T N -1.316 113.250 114.554 0.021 0.000 2.746 298 T HA -0.144 4.206 4.350 0.000 0.000 0.267 298 T C 1.776 176.492 174.700 0.027 0.000 1.039 298 T CA 1.281 63.395 62.100 0.023 0.000 1.142 298 T CB -0.499 68.380 68.868 0.018 0.000 0.866 298 T HN 0.701 nan 8.240 nan 0.000 0.444 299 K N 1.168 121.581 120.400 0.021 0.000 2.009 299 K HA -0.176 4.145 4.320 0.000 0.000 0.210 299 K C 2.465 179.080 176.600 0.025 0.000 1.049 299 K CA 1.855 58.154 56.287 0.019 0.000 0.929 299 K CB -0.200 32.308 32.500 0.013 0.000 0.714 299 K HN 0.535 nan 8.250 nan 0.000 0.440 300 E N 0.456 120.672 120.200 0.026 0.000 2.110 300 E HA -0.203 4.147 4.350 0.000 0.000 0.193 300 E C 2.017 178.665 176.600 0.079 0.000 0.988 300 E CA 0.955 57.375 56.400 0.033 0.000 0.804 300 E CB -0.079 29.632 29.700 0.017 0.000 0.745 300 E HN 0.188 nan 8.360 nan 0.000 0.458 301 L N 0.770 122.049 121.223 0.092 0.000 2.017 301 L HA -0.056 4.284 4.340 0.000 0.000 0.208 301 L C 2.193 179.132 176.870 0.114 0.000 1.073 301 L CA 2.195 57.123 54.840 0.148 0.000 0.745 301 L CB -0.988 41.126 42.059 0.091 0.000 0.894 301 L HN 0.093 nan 8.230 nan 0.000 0.432 302 G N -1.610 107.229 108.800 0.065 0.000 2.491 302 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 302 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 302 G C 1.448 176.369 174.900 0.035 0.000 1.180 302 G CA 1.445 46.572 45.100 0.045 0.000 0.774 302 G HN 0.436 nan 8.290 nan 0.000 0.562 303 T N 0.783 115.351 114.554 0.024 0.000 2.665 303 T HA -0.160 4.190 4.350 0.000 0.000 0.268 303 T C 2.521 177.213 174.700 -0.013 0.000 1.035 303 T CA 1.535 63.636 62.100 0.001 0.000 1.151 303 T CB -0.374 68.488 68.868 -0.011 0.000 0.862 303 T HN 0.088 nan 8.240 nan 0.000 0.438 304 V N 1.296 121.206 119.914 -0.006 0.000 2.358 304 V HA -0.140 3.980 4.120 0.000 0.000 0.246 304 V C 2.490 178.579 176.094 -0.009 0.000 1.047 304 V CA 1.489 63.755 62.300 -0.057 0.000 1.035 304 V CB -0.638 31.091 31.823 -0.157 0.000 0.658 304 V HN 0.478 nan 8.190 nan 0.000 0.452 305 M N -0.529 119.098 119.600 0.045 0.000 2.067 305 M HA -0.183 4.297 4.480 0.000 0.000 0.260 305 M C 2.523 178.836 176.300 0.022 0.000 1.069 305 M CA 1.926 57.256 55.300 0.050 0.000 1.117 305 M CB -0.593 32.049 32.600 0.070 0.000 1.334 305 M HN 0.178 nan 8.290 nan 0.000 0.407 306 R N -0.272 120.237 120.500 0.015 0.000 2.103 306 R HA -0.131 4.209 4.340 0.000 0.000 0.242 306 R C 2.398 178.694 176.300 -0.007 0.000 1.142 306 R CA 1.772 57.875 56.100 0.005 0.000 0.960 306 R CB -0.554 29.748 30.300 0.003 0.000 0.858 306 R HN 0.278 nan 8.270 nan 0.000 0.439 307 S N 0.682 116.369 115.700 -0.020 0.000 2.400 307 S HA -0.061 4.410 4.470 0.000 0.000 0.232 307 S C 1.763 176.342 174.600 -0.034 0.000 1.025 307 S CA 0.997 59.175 58.200 -0.037 0.000 0.993 307 S CB -0.045 63.118 63.200 -0.062 0.000 0.808 307 S HN 0.229 nan 8.310 nan 0.000 0.478 308 L N -0.626 120.581 121.223 -0.025 0.000 2.375 308 L HA 0.225 4.566 4.340 0.000 0.000 0.215 308 L C 1.655 178.524 176.870 -0.003 0.000 1.108 308 L CA 0.672 55.500 54.840 -0.019 0.000 0.830 308 L CB -0.128 41.922 42.059 -0.014 0.000 0.959 308 L HN 0.498 nan 8.230 nan 0.000 0.457 309 G N -0.638 108.164 108.800 0.003 0.000 2.174 309 G HA2 -0.124 3.836 3.960 0.000 0.000 0.140 309 G HA3 -0.124 3.836 3.960 0.000 0.000 0.140 309 G C -0.178 174.729 174.900 0.012 0.000 1.031 309 G CA -0.619 44.486 45.100 0.008 0.000 0.728 309 G HN 0.247 nan 8.290 nan 0.000 0.496 310 Q N -0.497 119.313 119.800 0.016 0.000 2.240 310 Q HA 0.747 5.087 4.340 0.000 0.000 0.260 310 Q C -0.223 175.788 176.000 0.019 0.000 1.018 310 Q CA -0.680 55.136 55.803 0.021 0.000 0.898 310 Q CB 1.315 30.071 28.738 0.031 0.000 1.301 310 Q HN 0.196 nan 8.270 nan 0.000 0.469 311 N N 0.819 119.531 118.700 0.019 0.000 2.710 311 N HA 0.302 5.042 4.740 0.000 0.000 0.244 311 N C -2.706 172.815 175.510 0.018 0.000 1.321 311 N CA -0.859 52.201 53.050 0.017 0.000 0.758 311 N CB 1.072 39.566 38.487 0.012 0.000 1.284 311 N HN 0.334 nan 8.380 nan 0.000 0.530 312 P HA 0.253 nan 4.420 nan 0.000 0.286 312 P C -0.364 176.947 177.300 0.019 0.000 1.261 312 P CA -0.331 62.782 63.100 0.022 0.000 0.821 312 P CB 1.363 33.080 31.700 0.029 0.000 1.013 313 T N -1.737 112.826 114.554 0.016 0.000 2.922 313 T HA 0.125 4.475 4.350 0.000 0.000 0.285 313 T C 1.238 175.946 174.700 0.013 0.000 1.005 313 T CA -0.488 61.620 62.100 0.013 0.000 1.061 313 T CB 1.112 69.986 68.868 0.010 0.000 1.007 313 T HN 0.393 nan 8.240 nan 0.000 0.502 314 E N 1.420 121.627 120.200 0.012 0.000 2.132 314 E HA -0.338 4.012 4.350 0.000 0.000 0.218 314 E C 2.245 178.852 176.600 0.011 0.000 1.058 314 E CA 2.297 58.704 56.400 0.012 0.000 0.882 314 E CB -0.894 28.812 29.700 0.009 0.000 0.774 314 E HN 0.880 nan 8.360 nan 0.000 0.467 315 A N 1.356 124.182 122.820 0.009 0.000 1.859 315 A HA -0.272 4.049 4.320 0.000 0.000 0.218 315 A C 2.047 179.637 177.584 0.009 0.000 1.209 315 A CA 2.232 54.273 52.037 0.008 0.000 0.639 315 A CB -0.820 18.184 19.000 0.006 0.000 0.835 315 A HN 0.387 nan 8.150 nan 0.000 0.450 316 E N -0.356 119.851 120.200 0.011 0.000 2.114 316 E HA -0.234 4.116 4.350 0.000 0.000 0.199 316 E C 2.009 178.619 176.600 0.015 0.000 1.008 316 E CA 1.515 57.923 56.400 0.013 0.000 0.810 316 E CB -0.419 29.290 29.700 0.016 0.000 0.739 316 E HN 0.683 nan 8.360 nan 0.000 0.456 317 L N 0.495 121.729 121.223 0.017 0.000 2.109 317 L HA -0.189 4.152 4.340 0.000 0.000 0.207 317 L C 2.598 179.477 176.870 0.015 0.000 1.086 317 L CA 1.005 55.857 54.840 0.020 0.000 0.760 317 L CB -0.349 41.724 42.059 0.024 0.000 0.910 317 L HN 0.088 nan 8.230 nan 0.000 0.437 318 Q N 0.069 119.876 119.800 0.011 0.000 2.061 318 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 318 Q C 1.850 177.852 176.000 0.004 0.000 0.984 318 Q CA 1.851 57.658 55.803 0.007 0.000 0.846 318 Q CB -0.073 28.668 28.738 0.005 0.000 0.902 318 Q HN 0.472 nan 8.270 nan 0.000 0.421 319 D N -0.000 120.402 120.400 0.004 0.000 2.144 319 D HA -0.141 4.499 4.640 0.000 0.000 0.200 319 D C 1.829 178.130 176.300 0.000 0.000 0.978 319 D CA 1.148 55.149 54.000 0.002 0.000 0.833 319 D CB -0.146 40.656 40.800 0.003 0.000 0.961 319 D HN 0.297 nan 8.370 nan 0.000 0.470 320 M N 0.089 119.691 119.600 0.003 0.000 2.108 320 M HA -0.120 4.360 4.480 0.000 0.000 0.261 320 M C 2.274 178.571 176.300 -0.005 0.000 1.066 320 M CA 1.266 56.567 55.300 0.002 0.000 1.107 320 M CB -0.125 32.481 32.600 0.010 0.000 1.356 320 M HN -0.009 nan 8.290 nan 0.000 0.406 321 I N -0.492 120.079 120.570 0.000 0.000 2.333 321 I HA -0.220 3.950 4.170 0.000 0.000 0.246 321 I C 1.847 177.963 176.117 -0.001 0.000 1.106 321 I CA 0.931 62.232 61.300 0.002 0.000 1.411 321 I CB -0.601 37.405 38.000 0.010 0.000 1.082 321 I HN 0.291 nan 8.210 nan 0.000 0.420 322 N N 1.209 119.908 118.700 -0.002 0.000 2.184 322 N HA -0.220 4.520 4.740 0.000 0.000 0.190 322 N C 1.375 176.880 175.510 -0.008 0.000 1.011 322 N CA 1.299 54.346 53.050 -0.005 0.000 0.867 322 N CB -0.084 38.400 38.487 -0.005 0.000 0.993 322 N HN 0.350 nan 8.380 nan 0.000 0.433 323 E N -0.791 119.402 120.200 -0.012 0.000 2.494 323 E HA 0.002 4.352 4.350 0.000 0.000 0.193 323 E C 0.670 177.255 176.600 -0.026 0.000 1.074 323 E CA 0.260 56.650 56.400 -0.017 0.000 0.867 323 E CB 0.420 30.109 29.700 -0.018 0.000 0.924 323 E HN 0.374 nan 8.360 nan 0.000 0.502 324 V N -3.483 116.416 119.914 -0.025 0.000 3.380 324 V HA 0.111 4.231 4.120 0.000 0.000 0.277 324 V C 0.322 176.404 176.094 -0.020 0.000 1.590 324 V CA -0.425 61.853 62.300 -0.037 0.000 1.019 324 V CB 0.453 32.242 31.823 -0.057 0.000 0.828 324 V HN -0.062 nan 8.190 nan 0.000 0.427 325 D N 2.201 122.598 120.400 -0.005 0.000 2.498 325 D HA 0.524 5.164 4.640 0.000 0.000 0.229 325 D C 1.485 177.788 176.300 0.005 0.000 1.188 325 D CA 0.805 54.809 54.000 0.007 0.000 1.028 325 D CB 1.080 41.886 40.800 0.009 0.000 1.087 325 D HN 0.406 nan 8.370 nan 0.000 0.510 326 A N 4.051 126.874 122.820 0.005 0.000 1.873 326 A HA -0.321 3.999 4.320 0.000 0.000 0.219 326 A C 1.670 179.270 177.584 0.027 0.000 1.269 326 A CA 2.325 54.373 52.037 0.019 0.000 0.671 326 A CB -0.790 18.221 19.000 0.019 0.000 0.842 326 A HN 0.664 nan 8.150 nan 0.000 0.460 327 D N -1.020 119.392 120.400 0.021 0.000 2.371 327 D HA 0.295 4.936 4.640 0.000 0.000 0.234 327 D C 1.060 177.348 176.300 -0.021 0.000 1.049 327 D CA 0.833 54.852 54.000 0.032 0.000 0.907 327 D CB -1.252 39.617 40.800 0.116 0.000 0.891 327 D HN 1.039 nan 8.370 nan 0.000 0.531 328 G N 1.769 110.555 108.800 -0.022 0.000 2.412 328 G HA2 -0.360 3.600 3.960 0.000 0.000 0.297 328 G HA3 -0.360 3.600 3.960 0.000 0.000 0.297 328 G C 0.592 175.437 174.900 -0.091 0.000 0.965 328 G CA 0.609 45.681 45.100 -0.048 0.000 1.134 328 G HN 0.633 nan 8.290 nan 0.000 0.511 329 N N -0.351 118.313 118.700 -0.059 0.000 2.203 329 N HA 0.325 5.065 4.740 0.000 0.000 0.207 329 N C 1.598 177.100 175.510 -0.013 0.000 1.130 329 N CA 0.598 53.611 53.050 -0.061 0.000 0.861 329 N CB 0.090 38.585 38.487 0.013 0.000 1.005 329 N HN 1.466 nan 8.380 nan 0.000 0.507 330 G N 0.127 108.923 108.800 -0.007 0.000 2.184 330 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 330 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 330 G C 0.096 175.008 174.900 0.021 0.000 0.975 330 G CA 0.913 46.015 45.100 0.004 0.000 0.642 330 G HN 0.873 nan 8.290 nan 0.000 0.536 331 T N -1.829 112.746 114.554 0.035 0.000 2.908 331 T HA 0.717 5.068 4.350 0.000 0.000 0.290 331 T C -0.118 174.627 174.700 0.074 0.000 1.034 331 T CA -0.392 61.739 62.100 0.052 0.000 1.010 331 T CB 2.780 71.684 68.868 0.061 0.000 1.068 331 T HN 1.182 nan 8.240 nan 0.000 0.481 332 I N 2.266 122.898 120.570 0.103 0.000 2.339 332 I HA 0.506 4.677 4.170 0.000 0.000 0.290 332 I C -0.846 175.449 176.117 0.298 0.000 0.994 332 I CA -0.753 60.644 61.300 0.162 0.000 1.191 332 I CB 1.119 39.211 38.000 0.154 0.000 1.343 332 I HN 0.919 nan 8.210 nan 0.000 0.458 333 D N 5.400 125.945 120.400 0.241 0.000 2.466 333 D HA 0.106 4.746 4.640 0.000 0.000 0.262 333 D C 0.765 177.147 176.300 0.137 0.000 1.177 333 D CA -0.412 53.733 54.000 0.242 0.000 1.035 333 D CB 0.645 41.502 40.800 0.095 0.000 1.105 333 D HN 0.591 nan 8.370 nan 0.000 0.551 334 F N 0.126 119.833 119.950 -0.405 0.000 2.102 334 F HA 0.006 4.534 4.527 0.001 0.000 0.298 334 F C -0.967 174.715 175.800 -0.197 0.000 1.105 334 F CA 0.830 58.435 58.000 -0.658 0.000 1.239 334 F CB -0.727 37.870 39.000 -0.672 0.000 0.991 334 F HN 0.261 nan 8.300 nan 0.000 0.474 335 P HA -0.170 nan 4.420 nan 0.000 0.217 335 P C 1.041 178.168 177.300 -0.288 0.000 1.150 335 P CA 1.864 64.733 63.100 -0.385 0.000 0.832 335 P CB -0.086 31.541 31.700 -0.122 0.000 0.787 336 E N -1.469 118.652 120.200 -0.132 0.000 2.058 336 E HA -0.207 4.144 4.350 0.000 0.000 0.194 336 E C 1.816 178.362 176.600 -0.090 0.000 0.997 336 E CA 0.960 57.315 56.400 -0.076 0.000 0.801 336 E CB -0.662 29.044 29.700 0.011 0.000 0.746 336 E HN 0.206 nan 8.360 nan 0.000 0.450 337 F N 1.489 121.352 119.950 -0.145 0.000 2.095 337 F HA -0.206 4.322 4.527 0.001 0.000 0.298 337 F C 2.129 177.732 175.800 -0.328 0.000 1.104 337 F CA 1.245 59.178 58.000 -0.112 0.000 1.232 337 F CB -0.190 38.948 39.000 0.231 0.000 0.987 337 F HN -0.040 nan 8.300 nan 0.000 0.475 338 L N -0.441 120.513 121.223 -0.448 0.000 2.043 338 L HA -0.285 4.055 4.340 0.000 0.000 0.212 338 L C 2.283 178.817 176.870 -0.559 0.000 1.075 338 L CA 2.111 56.534 54.840 -0.696 0.000 0.752 338 L CB -0.747 40.666 42.059 -1.076 0.000 0.891 338 L HN 0.245 nan 8.230 nan 0.000 0.432 339 T N -0.414 113.892 114.554 -0.413 0.000 2.674 339 T HA -0.294 4.056 4.350 0.000 0.000 0.265 339 T C 1.772 176.283 174.700 -0.313 0.000 1.039 339 T CA 1.793 63.713 62.100 -0.300 0.000 1.150 339 T CB -0.225 68.523 68.868 -0.199 0.000 0.864 339 T HN 0.374 nan 8.240 nan 0.000 0.427 340 M N 0.278 119.671 119.600 -0.345 0.000 2.149 340 M HA -0.111 4.369 4.480 0.000 0.000 0.261 340 M C 1.617 177.664 176.300 -0.422 0.000 1.064 340 M CA 1.652 56.745 55.300 -0.344 0.000 1.102 340 M CB -0.190 32.195 32.600 -0.358 0.000 1.369 340 M HN 0.129 nan 8.290 nan 0.000 0.408 341 M N -0.300 118.923 119.600 -0.627 0.000 2.506 341 M HA 0.089 4.570 4.480 0.000 0.000 0.260 341 M C 2.122 178.101 176.300 -0.535 0.000 1.104 341 M CA 1.079 55.951 55.300 -0.713 0.000 1.112 341 M CB -1.282 30.537 32.600 -1.301 0.000 1.401 341 M HN 0.463 nan 8.290 nan 0.000 0.473 342 A N -0.201 122.365 122.820 -0.424 0.000 2.132 342 A HA 0.081 4.401 4.320 0.000 0.000 0.213 342 A C 1.129 178.622 177.584 -0.152 0.000 1.154 342 A CA -0.137 51.748 52.037 -0.254 0.000 0.753 342 A CB -0.213 18.654 19.000 -0.223 0.000 0.826 342 A HN 0.336 nan 8.150 nan 0.000 0.469 343 R N 0.903 121.309 120.500 -0.158 0.000 2.500 343 R HA 0.010 4.351 4.340 0.000 0.000 0.281 343 R C 0.295 176.552 176.300 -0.071 0.000 0.953 343 R CA 0.718 56.757 56.100 -0.102 0.000 1.108 343 R CB 0.259 30.498 30.300 -0.102 0.000 0.901 343 R HN 0.396 nan 8.270 nan 0.000 0.410 344 K N 3.015 123.389 120.400 -0.042 0.000 2.139 344 K HA 0.417 4.737 4.320 0.000 0.000 0.243 344 K C -0.191 176.399 176.600 -0.016 0.000 0.983 344 K CA -0.459 55.817 56.287 -0.019 0.000 0.890 344 K CB 0.994 33.489 32.500 -0.008 0.000 1.090 344 K HN 0.386 nan 8.250 nan 0.000 0.445 345 M N 1.056 120.654 119.600 -0.004 0.000 2.791 345 M HA 0.349 4.829 4.480 0.000 0.000 0.286 345 M C -0.808 175.494 176.300 0.004 0.000 1.238 345 M CA -1.015 54.284 55.300 -0.002 0.000 0.762 345 M CB 1.626 34.229 32.600 0.005 0.000 1.758 345 M HN 0.320 nan 8.290 nan 0.000 0.447 346 K N 1.574 121.977 120.400 0.005 0.000 2.363 346 K HA 0.064 4.384 4.320 0.000 0.000 0.289 346 K C -0.179 176.430 176.600 0.015 0.000 1.063 346 K CA -0.036 56.257 56.287 0.009 0.000 0.967 346 K CB -0.063 32.441 32.500 0.007 0.000 0.987 346 K HN 0.502 nan 8.250 nan 0.000 0.473 347 D N 0.694 121.104 120.400 0.017 0.000 2.417 347 D HA -0.204 4.436 4.640 0.000 0.000 0.225 347 D C 1.297 177.615 176.300 0.029 0.000 0.983 347 D CA 1.149 55.163 54.000 0.024 0.000 0.949 347 D CB -0.120 40.694 40.800 0.023 0.000 0.879 347 D HN 0.576 nan 8.370 nan 0.000 0.520 348 T N -3.364 111.205 114.554 0.024 0.000 3.043 348 T HA -0.073 4.277 4.350 0.000 0.000 0.263 348 T C 1.350 176.067 174.700 0.029 0.000 1.094 348 T CA 0.402 62.517 62.100 0.025 0.000 1.127 348 T CB 0.066 68.944 68.868 0.016 0.000 0.905 348 T HN -0.071 nan 8.240 nan 0.000 0.490 349 D N 1.223 121.638 120.400 0.026 0.000 2.162 349 D HA 0.042 4.683 4.640 0.000 0.000 0.203 349 D C 2.292 178.619 176.300 0.044 0.000 0.967 349 D CA 0.758 54.776 54.000 0.030 0.000 0.840 349 D CB -0.352 40.460 40.800 0.020 0.000 0.972 349 D HN 0.380 nan 8.370 nan 0.000 0.482 350 S N 0.205 115.932 115.700 0.044 0.000 2.368 350 S HA -0.167 4.303 4.470 0.000 0.000 0.224 350 S C 1.790 176.439 174.600 0.082 0.000 1.029 350 S CA 1.110 59.344 58.200 0.057 0.000 0.988 350 S CB 0.040 63.267 63.200 0.045 0.000 0.838 350 S HN 0.257 nan 8.310 nan 0.000 0.462 351 E N 0.343 120.590 120.200 0.079 0.000 2.051 351 E HA -0.209 4.141 4.350 0.000 0.000 0.192 351 E C 1.987 178.665 176.600 0.129 0.000 0.991 351 E CA 1.430 57.896 56.400 0.109 0.000 0.799 351 E CB -0.228 29.522 29.700 0.085 0.000 0.748 351 E HN 0.436 nan 8.360 nan 0.000 0.449 352 E N 1.013 121.264 120.200 0.085 0.000 2.153 352 E HA -0.212 4.138 4.350 0.000 0.000 0.194 352 E C 1.801 178.465 176.600 0.107 0.000 0.988 352 E CA 1.360 57.804 56.400 0.074 0.000 0.811 352 E CB -0.089 29.637 29.700 0.043 0.000 0.746 352 E HN 0.326 nan 8.360 nan 0.000 0.466 353 E N -0.373 119.895 120.200 0.114 0.000 2.106 353 E HA -0.144 4.206 4.350 0.000 0.000 0.192 353 E C 1.994 178.716 176.600 0.203 0.000 0.984 353 E CA 1.207 57.688 56.400 0.135 0.000 0.806 353 E CB -0.070 29.696 29.700 0.110 0.000 0.750 353 E HN 0.391 nan 8.360 nan 0.000 0.458 354 I N 0.483 121.191 120.570 0.230 0.000 2.286 354 I HA -0.229 3.941 4.170 0.000 0.000 0.245 354 I C 2.562 178.955 176.117 0.460 0.000 1.104 354 I CA 0.658 62.168 61.300 0.349 0.000 1.397 354 I CB -0.194 37.972 38.000 0.276 0.000 1.072 354 I HN 0.000 nan 8.210 nan 0.000 0.417 355 R N 0.595 121.310 120.500 0.359 0.000 2.119 355 R HA -0.205 4.135 4.340 0.000 0.000 0.246 355 R C 2.131 178.557 176.300 0.211 0.000 1.146 355 R CA 1.376 57.604 56.100 0.213 0.000 0.962 355 R CB -0.429 29.861 30.300 -0.017 0.000 0.863 355 R HN 0.352 nan 8.270 nan 0.000 0.442 356 E N 0.284 120.600 120.200 0.194 0.000 2.107 356 E HA -0.046 4.305 4.350 0.000 0.000 0.191 356 E C 1.933 178.666 176.600 0.223 0.000 0.982 356 E CA 1.156 57.658 56.400 0.171 0.000 0.809 356 E CB -0.221 29.559 29.700 0.134 0.000 0.756 356 E HN 0.313 nan 8.360 nan 0.000 0.459 357 A N 0.510 123.510 122.820 0.300 0.000 1.898 357 A HA -0.159 4.161 4.320 0.000 0.000 0.216 357 A C 2.149 179.943 177.584 0.349 0.000 1.181 357 A CA 1.203 53.477 52.037 0.395 0.000 0.620 357 A CB -0.893 18.408 19.000 0.502 0.000 0.819 357 A HN 0.317 nan 8.150 nan 0.000 0.442 358 F N 0.843 120.750 119.950 -0.072 0.000 2.126 358 F HA -0.217 4.310 4.527 0.000 0.000 0.299 358 F C 2.415 178.104 175.800 -0.185 0.000 1.096 358 F CA 2.008 59.639 58.000 -0.614 0.000 1.255 358 F CB -0.070 38.617 39.000 -0.522 0.000 0.997 358 F HN 0.112 nan 8.300 nan 0.000 0.479 359 R N -0.301 120.306 120.500 0.177 0.000 2.115 359 R HA -0.078 4.262 4.340 0.000 0.000 0.226 359 R C 2.143 178.453 176.300 0.017 0.000 1.100 359 R CA 1.289 57.449 56.100 0.100 0.000 0.980 359 R CB -0.715 29.665 30.300 0.132 0.000 0.875 359 R HN 0.281 nan 8.270 nan 0.000 0.445 360 V N 0.697 120.655 119.914 0.074 0.000 2.358 360 V HA -0.228 3.893 4.120 0.000 0.000 0.246 360 V C 1.944 178.026 176.094 -0.019 0.000 1.047 360 V CA 1.768 64.095 62.300 0.045 0.000 1.035 360 V CB -0.494 31.385 31.823 0.093 0.000 0.658 360 V HN 0.151 nan 8.190 nan 0.000 0.452 361 F N 0.281 120.116 119.950 -0.193 0.000 2.075 361 F HA -0.117 4.410 4.527 0.000 0.000 0.297 361 F C 1.531 177.139 175.800 -0.319 0.000 1.113 361 F CA 1.585 59.438 58.000 -0.245 0.000 1.218 361 F CB -0.119 38.665 39.000 -0.359 0.000 0.984 361 F HN 0.159 nan 8.300 nan 0.000 0.472 362 D N 0.708 120.922 120.400 -0.309 0.000 2.508 362 D HA 0.011 4.652 4.640 0.000 0.000 0.224 362 D C 1.108 177.322 176.300 -0.144 0.000 1.171 362 D CA 0.159 53.970 54.000 -0.315 0.000 1.006 362 D CB 0.448 40.915 40.800 -0.555 0.000 1.073 362 D HN 0.059 nan 8.370 nan 0.000 0.513 363 K N 1.736 122.069 120.400 -0.112 0.000 2.026 363 K HA -0.167 4.153 4.320 0.000 0.000 0.208 363 K C 0.973 177.532 176.600 -0.068 0.000 1.048 363 K CA 1.591 57.822 56.287 -0.092 0.000 0.929 363 K CB 0.166 32.586 32.500 -0.133 0.000 0.713 363 K HN 0.330 nan 8.250 nan 0.000 0.439 364 D N -0.917 119.445 120.400 -0.062 0.000 2.325 364 D HA 0.067 4.707 4.640 0.000 0.000 0.234 364 D C 0.778 177.069 176.300 -0.015 0.000 1.122 364 D CA 0.496 54.474 54.000 -0.037 0.000 0.850 364 D CB -0.350 40.431 40.800 -0.031 0.000 0.921 364 D HN 0.333 nan 8.370 nan 0.000 0.513 365 G N 2.120 110.909 108.800 -0.018 0.000 2.380 365 G HA2 -0.427 3.533 3.960 0.000 0.000 0.298 365 G HA3 -0.427 3.533 3.960 0.000 0.000 0.298 365 G C 0.824 175.733 174.900 0.015 0.000 0.989 365 G CA 0.810 45.913 45.100 0.004 0.000 0.836 365 G HN 0.626 nan 8.290 nan 0.000 0.511 366 N N -0.188 118.525 118.700 0.022 0.000 2.383 366 N HA 0.329 5.069 4.740 0.000 0.000 0.192 366 N C 1.607 177.098 175.510 -0.032 0.000 1.141 366 N CA 0.661 53.732 53.050 0.035 0.000 0.851 366 N CB -0.269 38.274 38.487 0.094 0.000 0.976 366 N HN 1.452 nan 8.380 nan 0.000 0.465 367 G N -1.282 107.506 108.800 -0.020 0.000 2.159 367 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 367 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 367 G C -0.636 174.133 174.900 -0.217 0.000 0.977 367 G CA 0.398 45.442 45.100 -0.094 0.000 0.652 367 G HN 0.484 nan 8.290 nan 0.000 0.531 368 Y N -0.746 119.665 120.300 0.185 0.000 2.433 368 Y HA 0.594 5.145 4.550 0.001 0.000 0.337 368 Y C 0.517 176.406 175.900 -0.019 0.000 1.026 368 Y CA -1.299 56.876 58.100 0.126 0.000 1.037 368 Y CB 1.489 40.001 38.460 0.086 0.000 1.245 368 Y HN 0.083 nan 8.280 nan 0.000 0.443 369 I N 3.538 124.165 120.570 0.096 0.000 2.352 369 I HA 0.251 4.422 4.170 0.000 0.000 0.290 369 I C 0.338 176.504 176.117 0.083 0.000 1.036 369 I CA -0.140 61.162 61.300 0.003 0.000 1.336 369 I CB 0.837 38.816 38.000 -0.036 0.000 1.407 369 I HN 0.620 nan 8.210 nan 0.000 0.497 370 S N 4.804 120.537 115.700 0.056 0.000 2.738 370 S HA 0.607 5.077 4.470 0.000 0.000 0.284 370 S C 1.093 175.724 174.600 0.052 0.000 1.146 370 S CA -0.211 58.018 58.200 0.049 0.000 0.997 370 S CB 1.711 64.928 63.200 0.027 0.000 1.081 370 S HN 0.659 nan 8.310 nan 0.000 0.553 371 A N 0.819 123.665 122.820 0.044 0.000 1.902 371 A HA 0.205 4.525 4.320 0.000 0.000 0.217 371 A C 2.325 179.940 177.584 0.052 0.000 1.181 371 A CA 1.704 53.770 52.037 0.049 0.000 0.623 371 A CB -1.689 17.334 19.000 0.037 0.000 0.818 371 A HN 1.353 nan 8.150 nan 0.000 0.443 372 A N -0.556 122.290 122.820 0.044 0.000 2.015 372 A HA -0.097 4.223 4.320 0.000 0.000 0.219 372 A C 1.878 179.502 177.584 0.066 0.000 1.163 372 A CA 1.562 53.639 52.037 0.066 0.000 0.646 372 A CB -0.384 18.646 19.000 0.050 0.000 0.806 372 A HN 0.648 nan 8.150 nan 0.000 0.448 373 E N -0.818 119.390 120.200 0.014 0.000 2.072 373 E HA -0.121 4.230 4.350 0.000 0.000 0.190 373 E C 1.916 178.531 176.600 0.026 0.000 0.982 373 E CA 0.949 57.338 56.400 -0.018 0.000 0.803 373 E CB -0.199 29.477 29.700 -0.040 0.000 0.755 373 E HN 0.484 nan 8.360 nan 0.000 0.453 374 L N 1.581 122.846 121.223 0.071 0.000 2.042 374 L HA -0.199 4.141 4.340 0.000 0.000 0.210 374 L C 2.239 179.133 176.870 0.041 0.000 1.076 374 L CA 1.843 56.743 54.840 0.100 0.000 0.749 374 L CB -0.386 41.768 42.059 0.158 0.000 0.893 374 L HN -0.054 nan 8.230 nan 0.000 0.432 375 R N -1.757 118.777 120.500 0.057 0.000 2.115 375 R HA -0.168 4.172 4.340 0.000 0.000 0.230 375 R C 2.391 178.705 176.300 0.023 0.000 1.111 375 R CA 1.338 57.459 56.100 0.035 0.000 0.976 375 R CB -0.367 29.957 30.300 0.040 0.000 0.870 375 R HN 0.601 nan 8.270 nan 0.000 0.445 376 H N -0.548 118.482 119.070 -0.067 0.000 2.321 376 H HA -0.110 4.446 4.556 0.000 0.000 0.300 376 H C 2.154 177.407 175.328 -0.124 0.000 1.087 376 H CA 1.849 57.847 56.048 -0.083 0.000 1.319 376 H CB 0.219 29.936 29.762 -0.075 0.000 1.379 376 H HN 0.060 nan 8.280 nan 0.000 0.501 377 V N 1.352 121.230 119.914 -0.062 0.000 2.233 377 V HA -0.316 3.804 4.120 0.000 0.000 0.247 377 V C 2.649 178.630 176.094 -0.187 0.000 1.050 377 V CA 1.876 64.044 62.300 -0.220 0.000 1.010 377 V CB -0.490 31.011 31.823 -0.536 0.000 0.637 377 V HN 0.399 nan 8.190 nan 0.000 0.444 378 M N -0.599 118.916 119.600 -0.143 0.000 2.279 378 M HA -0.147 4.333 4.480 0.000 0.000 0.264 378 M C 2.146 178.387 176.300 -0.099 0.000 1.062 378 M CA 1.835 57.075 55.300 -0.099 0.000 1.099 378 M CB -0.774 31.800 32.600 -0.044 0.000 1.394 378 M HN 0.395 nan 8.290 nan 0.000 0.426 379 T N 0.499 114.990 114.554 -0.104 0.000 2.809 379 T HA -0.031 4.319 4.350 0.000 0.000 0.260 379 T C 1.596 176.220 174.700 -0.128 0.000 1.039 379 T CA 1.093 63.123 62.100 -0.117 0.000 1.141 379 T CB -0.272 68.508 68.868 -0.147 0.000 0.869 379 T HN 0.345 nan 8.240 nan 0.000 0.437 380 N N 1.647 120.268 118.700 -0.133 0.000 2.149 380 N HA -0.034 4.706 4.740 0.000 0.000 0.188 380 N C 1.460 176.890 175.510 -0.132 0.000 1.019 380 N CA 0.692 53.671 53.050 -0.119 0.000 0.857 380 N CB -0.549 37.880 38.487 -0.096 0.000 0.997 380 N HN 0.175 nan 8.380 nan 0.000 0.426 381 L N 0.230 121.362 121.223 -0.152 0.000 2.549 381 L HA 0.040 4.381 4.340 0.000 0.000 0.229 381 L C 1.521 178.284 176.870 -0.180 0.000 1.158 381 L CA 0.994 55.718 54.840 -0.193 0.000 0.842 381 L CB -1.212 40.736 42.059 -0.186 0.000 0.952 381 L HN 0.434 nan 8.230 nan 0.000 0.452 382 G N -1.846 106.873 108.800 -0.135 0.000 2.175 382 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 382 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 382 G C 0.549 175.395 174.900 -0.090 0.000 0.982 382 G CA 0.100 45.133 45.100 -0.112 0.000 0.641 382 G HN 0.299 nan 8.290 nan 0.000 0.527 383 E N 0.491 120.640 120.200 -0.085 0.000 2.392 383 E HA 0.466 4.817 4.350 0.000 0.000 0.256 383 E C 0.303 176.871 176.600 -0.053 0.000 1.145 383 E CA 0.129 56.493 56.400 -0.060 0.000 0.929 383 E CB 0.534 30.206 29.700 -0.047 0.000 0.998 383 E HN 0.383 nan 8.360 nan 0.000 0.442 384 K N 1.699 122.076 120.400 -0.039 0.000 2.378 384 K HA 0.523 4.843 4.320 0.000 0.000 0.252 384 K C -0.775 175.811 176.600 -0.024 0.000 0.931 384 K CA -0.593 55.674 56.287 -0.034 0.000 0.794 384 K CB 1.375 33.856 32.500 -0.031 0.000 1.181 384 K HN 0.315 nan 8.250 nan 0.000 0.425 385 L N 1.931 123.140 121.223 -0.022 0.000 2.436 385 L HA 0.339 4.679 4.340 0.000 0.000 0.268 385 L C 0.242 177.106 176.870 -0.009 0.000 0.974 385 L CA -0.874 53.959 54.840 -0.012 0.000 0.826 385 L CB 2.364 44.418 42.059 -0.008 0.000 1.291 385 L HN 0.763 nan 8.230 nan 0.000 0.406 386 T N -2.974 111.577 114.554 -0.004 0.000 2.882 386 T HA 0.144 4.494 4.350 0.000 0.000 0.287 386 T C 0.616 175.318 174.700 0.003 0.000 1.014 386 T CA -0.643 61.456 62.100 -0.002 0.000 1.049 386 T CB 1.189 70.056 68.868 -0.002 0.000 1.001 386 T HN 0.503 nan 8.240 nan 0.000 0.525 387 D N 1.034 121.436 120.400 0.003 0.000 2.144 387 D HA -0.062 4.578 4.640 0.000 0.000 0.199 387 D C 1.848 178.154 176.300 0.010 0.000 0.984 387 D CA 1.249 55.254 54.000 0.008 0.000 0.834 387 D CB -0.123 40.681 40.800 0.006 0.000 0.955 387 D HN 0.728 nan 8.370 nan 0.000 0.465 388 E N 0.624 120.828 120.200 0.007 0.000 2.208 388 E HA -0.067 4.283 4.350 0.000 0.000 0.193 388 E C 1.892 178.498 176.600 0.010 0.000 0.988 388 E CA 0.433 56.838 56.400 0.008 0.000 0.828 388 E CB 0.026 29.728 29.700 0.005 0.000 0.763 388 E HN 0.374 nan 8.360 nan 0.000 0.478 389 E N -0.165 120.040 120.200 0.009 0.000 2.028 389 E HA -0.154 4.196 4.350 0.000 0.000 0.191 389 E C 2.035 178.647 176.600 0.020 0.000 0.988 389 E CA 1.188 57.596 56.400 0.012 0.000 0.799 389 E CB 0.027 29.733 29.700 0.009 0.000 0.755 389 E HN 0.071 nan 8.360 nan 0.000 0.447 390 V N 1.810 121.737 119.914 0.022 0.000 2.255 390 V HA -0.279 3.841 4.120 0.000 0.000 0.247 390 V C 1.601 177.716 176.094 0.035 0.000 1.051 390 V CA 2.250 64.570 62.300 0.033 0.000 1.018 390 V CB -0.461 31.381 31.823 0.031 0.000 0.641 390 V HN 0.211 nan 8.190 nan 0.000 0.445 391 D N -0.726 119.690 120.400 0.026 0.000 2.178 391 D HA -0.164 4.476 4.640 0.000 0.000 0.201 391 D C 2.233 178.546 176.300 0.022 0.000 0.980 391 D CA 1.209 55.223 54.000 0.023 0.000 0.842 391 D CB -0.142 40.668 40.800 0.016 0.000 0.948 391 D HN 0.574 nan 8.370 nan 0.000 0.472 392 E N 0.053 120.265 120.200 0.020 0.000 2.112 392 E HA -0.130 4.220 4.350 0.000 0.000 0.190 392 E C 1.925 178.539 176.600 0.023 0.000 0.979 392 E CA 0.466 56.876 56.400 0.017 0.000 0.814 392 E CB -0.041 29.667 29.700 0.012 0.000 0.762 392 E HN 0.249 nan 8.360 nan 0.000 0.460 393 M N 0.695 120.314 119.600 0.030 0.000 2.065 393 M HA -0.207 4.273 4.480 0.000 0.000 0.259 393 M C 2.371 178.700 176.300 0.047 0.000 1.069 393 M CA 1.418 56.742 55.300 0.040 0.000 1.110 393 M CB -0.279 32.354 32.600 0.056 0.000 1.328 393 M HN 0.185 nan 8.290 nan 0.000 0.405 394 I N -0.422 120.180 120.570 0.052 0.000 2.264 394 I HA -0.297 3.873 4.170 0.000 0.000 0.248 394 I C 2.483 178.625 176.117 0.041 0.000 1.111 394 I CA 1.483 62.817 61.300 0.056 0.000 1.382 394 I CB -1.130 36.901 38.000 0.052 0.000 1.060 394 I HN 0.419 nan 8.210 nan 0.000 0.418 395 R N 0.947 121.465 120.500 0.030 0.000 2.073 395 R HA -0.236 4.104 4.340 0.000 0.000 0.234 395 R C 2.219 178.531 176.300 0.020 0.000 1.134 395 R CA 1.856 57.969 56.100 0.021 0.000 0.952 395 R CB -0.098 30.211 30.300 0.015 0.000 0.850 395 R HN 0.214 nan 8.270 nan 0.000 0.433 396 E N -0.053 120.158 120.200 0.019 0.000 2.058 396 E HA -0.170 4.180 4.350 0.000 0.000 0.194 396 E C 1.572 178.181 176.600 0.013 0.000 0.997 396 E CA 1.934 58.342 56.400 0.012 0.000 0.801 396 E CB -0.110 29.594 29.700 0.008 0.000 0.746 396 E HN 0.453 nan 8.360 nan 0.000 0.450 397 A N 0.150 122.986 122.820 0.026 0.000 1.984 397 A HA -0.028 4.293 4.320 0.000 0.000 0.214 397 A C 1.122 178.734 177.584 0.047 0.000 1.173 397 A CA 0.794 52.851 52.037 0.033 0.000 0.673 397 A CB -0.201 18.830 19.000 0.052 0.000 0.830 397 A HN 0.231 nan 8.150 nan 0.000 0.453 398 D N 0.623 121.052 120.400 0.049 0.000 2.662 398 D HA 0.155 4.795 4.640 0.000 0.000 0.228 398 D C 0.986 177.308 176.300 0.036 0.000 1.090 398 D CA -0.018 54.013 54.000 0.050 0.000 1.118 398 D CB -0.736 40.088 40.800 0.040 0.000 1.129 398 D HN 0.451 nan 8.370 nan 0.000 0.472 399 I N 0.913 121.506 120.570 0.038 0.000 2.052 399 I HA -0.327 3.843 4.170 0.000 0.000 0.235 399 I C 1.895 178.027 176.117 0.026 0.000 1.046 399 I CA 1.596 62.912 61.300 0.027 0.000 1.308 399 I CB -0.324 37.691 38.000 0.025 0.000 1.031 399 I HN 0.299 nan 8.210 nan 0.000 0.395 400 D N 1.402 121.823 120.400 0.034 0.000 2.407 400 D HA -0.030 4.611 4.640 0.000 0.000 0.234 400 D C 1.369 177.679 176.300 0.017 0.000 1.029 400 D CA 0.765 54.781 54.000 0.028 0.000 0.937 400 D CB -0.948 39.875 40.800 0.038 0.000 0.882 400 D HN 0.499 nan 8.370 nan 0.000 0.531 401 G N 1.673 110.482 108.800 0.016 0.000 2.356 401 G HA2 -0.290 3.670 3.960 0.000 0.000 0.296 401 G HA3 -0.290 3.670 3.960 0.000 0.000 0.296 401 G C 0.245 175.141 174.900 -0.007 0.000 1.022 401 G CA 0.497 45.601 45.100 0.006 0.000 0.961 401 G HN 0.611 nan 8.290 nan 0.000 0.510 402 D N -1.330 119.060 120.400 -0.017 0.000 2.424 402 D HA 0.393 5.033 4.640 0.000 0.000 0.220 402 D C 1.642 177.905 176.300 -0.062 0.000 1.150 402 D CA 0.114 54.084 54.000 -0.050 0.000 0.831 402 D CB -0.328 40.421 40.800 -0.085 0.000 0.981 402 D HN 1.430 nan 8.370 nan 0.000 0.500 403 G N 0.470 109.253 108.800 -0.028 0.000 2.176 403 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 403 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 403 G C 0.005 174.901 174.900 -0.007 0.000 0.979 403 G CA 0.493 45.583 45.100 -0.018 0.000 0.641 403 G HN 0.751 nan 8.290 nan 0.000 0.530 404 Q N -1.665 118.132 119.800 -0.005 0.000 2.630 404 Q HA 0.696 5.036 4.340 0.000 0.000 0.295 404 Q C -1.269 174.798 176.000 0.112 0.000 0.944 404 Q CA -1.176 54.651 55.803 0.039 0.000 0.766 404 Q CB 2.062 30.805 28.738 0.008 0.000 1.471 404 Q HN 0.488 nan 8.270 nan 0.000 0.416 405 V N 2.828 122.857 119.914 0.193 0.000 2.334 405 V HA 0.312 4.433 4.120 0.000 0.000 0.281 405 V C -0.498 175.843 176.094 0.411 0.000 1.016 405 V CA -0.785 61.667 62.300 0.254 0.000 0.832 405 V CB 0.375 32.326 31.823 0.213 0.000 0.999 405 V HN 0.831 nan 8.190 nan 0.000 0.439 406 N N 3.221 122.192 118.700 0.452 0.000 2.364 406 N HA 0.103 4.844 4.740 0.000 0.000 0.264 406 N C 0.911 176.671 175.510 0.417 0.000 1.263 406 N CA -0.581 52.741 53.050 0.454 0.000 0.959 406 N CB 0.483 39.170 38.487 0.334 0.000 1.204 406 N HN 0.458 nan 8.380 nan 0.000 0.550 407 Y N -0.302 119.933 120.300 -0.109 0.000 2.128 407 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 407 Y C 1.805 177.682 175.900 -0.037 0.000 1.154 407 Y CA 2.098 59.917 58.100 -0.469 0.000 1.149 407 Y CB -0.216 37.718 38.460 -0.877 0.000 0.976 407 Y HN 0.700 nan 8.280 nan 0.000 0.505 408 E N 0.046 120.222 120.200 -0.040 0.000 2.033 408 E HA -0.276 4.074 4.350 0.000 0.000 0.199 408 E C 2.090 178.653 176.600 -0.062 0.000 1.011 408 E CA 1.863 58.219 56.400 -0.073 0.000 0.815 408 E CB -0.278 29.438 29.700 0.026 0.000 0.755 408 E HN 0.601 nan 8.360 nan 0.000 0.451 409 E N 0.059 120.286 120.200 0.045 0.000 2.097 409 E HA -0.228 4.122 4.350 0.000 0.000 0.196 409 E C 1.842 178.476 176.600 0.058 0.000 1.000 409 E CA 1.195 57.632 56.400 0.061 0.000 0.804 409 E CB -0.235 29.536 29.700 0.117 0.000 0.740 409 E HN 0.230 nan 8.360 nan 0.000 0.454 410 F N 0.753 120.666 119.950 -0.062 0.000 2.102 410 F HA -0.224 4.303 4.527 0.000 0.000 0.298 410 F C 2.166 177.850 175.800 -0.193 0.000 1.105 410 F CA 1.036 58.982 58.000 -0.091 0.000 1.239 410 F CB -0.176 38.873 39.000 0.083 0.000 0.991 410 F HN -0.192 nan 8.300 nan 0.000 0.474 411 V N 0.572 120.353 119.914 -0.221 0.000 2.282 411 V HA -0.386 3.734 4.120 0.000 0.000 0.249 411 V C 2.267 178.213 176.094 -0.247 0.000 1.057 411 V CA 2.490 64.596 62.300 -0.324 0.000 1.032 411 V CB -0.796 30.779 31.823 -0.414 0.000 0.645 411 V HN 0.447 nan 8.190 nan 0.000 0.447 412 Q N -1.498 118.196 119.800 -0.177 0.000 2.167 412 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 412 Q C 2.151 178.060 176.000 -0.152 0.000 0.970 412 Q CA 1.812 57.537 55.803 -0.130 0.000 0.855 412 Q CB -0.252 28.439 28.738 -0.079 0.000 0.911 412 Q HN 0.615 nan 8.270 nan 0.000 0.438 413 M N 0.016 119.496 119.600 -0.200 0.000 2.099 413 M HA -0.085 4.396 4.480 0.000 0.000 0.262 413 M C 1.437 177.588 176.300 -0.249 0.000 1.067 413 M CA 1.649 56.828 55.300 -0.201 0.000 1.124 413 M CB 0.128 32.600 32.600 -0.212 0.000 1.353 413 M HN 0.079 nan 8.290 nan 0.000 0.410 414 M N 0.737 120.106 119.600 -0.385 0.000 2.618 414 M HA 0.127 4.607 4.480 0.000 0.000 0.240 414 M C 0.683 176.859 176.300 -0.207 0.000 1.123 414 M CA 0.439 55.531 55.300 -0.347 0.000 1.060 414 M CB -1.943 30.331 32.600 -0.544 0.000 1.535 414 M HN 0.428 nan 8.290 nan 0.000 0.507 415 T N -0.276 114.177 114.554 -0.169 0.000 2.909 415 T HA 0.624 4.974 4.350 0.000 0.000 0.289 415 T C 0.086 174.736 174.700 -0.083 0.000 1.005 415 T CA -0.725 61.314 62.100 -0.101 0.000 1.084 415 T CB 1.870 70.693 68.868 -0.076 0.000 0.975 415 T HN 0.260 nan 8.240 nan 0.000 0.509 416 A N 3.249 126.035 122.820 -0.057 0.000 2.331 416 A HA 0.619 4.939 4.320 0.000 0.000 0.283 416 A C 0.476 178.039 177.584 -0.035 0.000 1.142 416 A CA -0.862 51.144 52.037 -0.052 0.000 0.812 416 A CB 0.079 19.054 19.000 -0.041 0.000 1.074 416 A HN 0.931 nan 8.150 nan 0.000 0.497 417 K N 0.000 120.378 120.400 -0.037 0.000 2.780 417 K HA 0.000 4.320 4.320 0.000 0.000 0.191 417 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 417 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543